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PUBCHEM-ZINC05227376

 MMsINC code: MMs03225739
Type: Neutral
Formula: C23H34O3
SMILES:   O(C(=O)C)C1CC2=CCC3C4CC\C(=C/CO)\C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C23H34O3/c1-15(25)26-18-8-11-23(3)17(14-18)4-6-19-20-7-5-16(10-13-24)22(20,2)12-9-21(19)23/h4,10,18-21,24H,5-9,11-14H2,1-3H3/b16-10+/t18-,19+,20-,21-,22+,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.522 g/mol  logS: -5.99121  SlogP: 4.7996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150291  Sterimol/B1: 2.06331  Sterimol/B2: 3.28958  Sterimol/B3: 4.80363
  Sterimol/B4: 8.28704  Sterimol/L: 16.9739 
 
 Surface and Volume Properties
  Accessible surface: 602.138  Positive charged surface: 438.724  Negative charged surface: 163.414  Volume: 371.125
  Hydrophobic surface: 457.222  Hydrophilic surface: 144.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.