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NCID-ZINC05823172

 MMsINC code: MMs02502950
Type: Neutral
Formula: C28H36O4
SMILES:   OC1C(=O)C(CC2C1(CCC1(C3=CC=C4C(=CC(=O)C(=O)C4C)C3(CCC12C)C)C
)C)C
InChI:   InChI=1/C28H36O4/c1-15-13-21-26(4,24(32)22(15)30)10-12-27(5)20-8-7-17-16(2)23(31)19(29)14-18(17)25(20,3)9-11-28(21,27)6/h7-8,14-16,21,24,32H,9-13H2,1-6H3/t15-,16-,21+,24-,25+,26-,27-,28+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=223.329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.592 g/mol  logS: -7.21879  SlogP: 4.7659  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.107612  Sterimol/B1: 2.53749  Sterimol/B2: 3.75438  Sterimol/B3: 4.26176
  Sterimol/B4: 7.01467  Sterimol/L: 16.977 
 
 Surface and Volume Properties
  Accessible surface: 622.361  Positive charged surface: 391.865  Negative charged surface: 230.496  Volume: 425.625
  Hydrophobic surface: 380.545  Hydrophilic surface: 241.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.