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MICROSOURCE-ZINC03977842

 MMsINC code: MMs02188434
Type: Neutral
Formula: C20H26O3
SMILES:   O(C(=O)C)C1CCC2C3C(CCC12C)c1c(cc(O)cc1)CC3
InChI:   InChI=1/C20H26O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h4,6,11,16-19,22H,3,5,7-10H2,1-2H3/t16-,17-,18-,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.425 g/mol  logS: -4.83646  SlogP: 4.17997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677445  Sterimol/B1: 2.82647  Sterimol/B2: 3.10647  Sterimol/B3: 3.84948
  Sterimol/B4: 5.89532  Sterimol/L: 17.1229 
 
 Surface and Volume Properties
  Accessible surface: 539.079  Positive charged surface: 369.914  Negative charged surface: 169.165  Volume: 316.125
  Hydrophobic surface: 439.922  Hydrophilic surface: 99.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.