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MICROSOURCE-ZINC03977849

 MMsINC code: MMs02188441
Type: Neutral
Formula: C19H26O3
SMILES:   O(C)c1cc2CCC3C4CC(O)C(O)C4(CCC3c2cc1)C
InChI:   InChI=1/C19H26O3/c1-19-8-7-14-13-6-4-12(22-2)9-11(13)3-5-15(14)16(19)10-17(20)18(19)21/h4,6,9,14-18,20-21H,3,5,7-8,10H2,1-2H3/t14-,15-,16-,17+,18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.414 g/mol  logS: -4.22641  SlogP: 2.88297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102398  Sterimol/B1: 1.99504  Sterimol/B2: 3.19768  Sterimol/B3: 5.68444
  Sterimol/B4: 5.78975  Sterimol/L: 15.7785 
 
 Surface and Volume Properties
  Accessible surface: 522.615  Positive charged surface: 395.197  Negative charged surface: 127.418  Volume: 302.25
  Hydrophobic surface: 405.524  Hydrophilic surface: 117.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.