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NCID-ZINC04974799

 MMsINC code: MMs02422848
Type: Neutral
Formula: C30H40O4
SMILES:   O=C1C(C=2C(=CC1=O)C1(C(=CC=2)C2(CCC3(C(CC(CC3)(C(OC)=O)C)C2(
CC1)C)C)C)C)C
InChI:   InChI=1/C30H40O4/c1-18-19-8-9-22-28(4,20(19)16-21(31)24(18)32)13-15-30(6)23-17-27(3,25(33)34-7)11-10-26(23,2)12-14-29(22,30)5/h8-9,16,18,23H,10-15,17H2,1-7H3/t18-,23-,26+,27-,28-,29+,30-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=238.098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.646 g/mol  logS: -9.3435  SlogP: 6.1593  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.120621  Sterimol/B1: 2.33214  Sterimol/B2: 4.87387  Sterimol/B3: 5.56706
  Sterimol/B4: 6.12356  Sterimol/L: 19.2339 
 
 Surface and Volume Properties
  Accessible surface: 677.211  Positive charged surface: 449.078  Negative charged surface: 228.133  Volume: 458.75
  Hydrophobic surface: 477.787  Hydrophilic surface: 199.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.