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NCID-ZINC05340978

 MMsINC code: MMs02453379
Type: Neutral
Formula: C27H40O3
SMILES:   O1CC(CCC12OC1C(C2C)C2(C(C=3C(CC2)C2(C(CC(O)CC2)=CC=3)C)C1)C)
C
InChI:   InChI=1/C27H40O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5-6,16-17,19,21-24,28H,7-15H2,1-4H3/t16-,17+,19-,21+,22-,23-,24+,25-,26-,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=209.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.614 g/mol  logS: -5.46083  SlogP: 5.634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846935  Sterimol/B1: 2.83988  Sterimol/B2: 3.63434  Sterimol/B3: 5.12334
  Sterimol/B4: 5.50211  Sterimol/L: 18.7227 
 
 Surface and Volume Properties
  Accessible surface: 647.748  Positive charged surface: 484.555  Negative charged surface: 163.193  Volume: 422.5
  Hydrophobic surface: 521.654  Hydrophilic surface: 126.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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.