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PUBCHEM-ZINC06754449

 MMsINC code: MMs03850982
Type: Neutral
Formula: C28H44O
SMILES:   O=C1C2C(C3CCC(C(\C=C\C(C(C)C)C)C)C3(C1)C)CCC1CC=CCC12C
InChI:   InChI=1/C28H44O/c1-18(2)19(3)10-11-20(4)23-14-15-24-22-13-12-21-9-7-8-16-27(21,5)26(22)25(29)17-28(23,24)6/h7-8,10-11,18-24,26H,9,12-17H2,1-6H3/b11-10+/t19-,20+,21+,22+,23-,24-,26-,27-,28+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.659 g/mol  logS: -9.76686  SlogP: 7.4748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988573  Sterimol/B1: 2.96483  Sterimol/B2: 3.49966  Sterimol/B3: 4.21073
  Sterimol/B4: 8.88881  Sterimol/L: 15.9436 
 
 Surface and Volume Properties
  Accessible surface: 643.479  Positive charged surface: 471.346  Negative charged surface: 172.133  Volume: 437.875
  Hydrophobic surface: 501.221  Hydrophilic surface: 142.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.