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ASINEX-ZINC03208332

 MMsINC code: MMs00288223
Type: Neutral
Formula: C22H32O2
SMILES:   OC(=O)c1ccc(cc1)C1CCC(CC1)C1CCC(CC1)CCC
InChI:   InChI=1/C22H32O2/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20-12-14-21(15-13-20)22(23)24/h12-19H,2-11H2,1H3,(H,23,24)/t16-,17-,18-,19-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.496 g/mol  logS: -8.8372  SlogP: 6.2651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459037  Sterimol/B1: 2.53905  Sterimol/B2: 3.52448  Sterimol/B3: 3.81078
  Sterimol/B4: 4.47775  Sterimol/L: 21.0555 
 
 Surface and Volume Properties
  Accessible surface: 617.432  Positive charged surface: 446.579  Negative charged surface: 170.853  Volume: 352.5
  Hydrophobic surface: 496.778  Hydrophilic surface: 120.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00288224
ASINEX-ZINC03208332