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NCID-ZINC01632477

 MMsINC code: MMs02277007
Type: Neutral
Formula: C15H18O3
SMILES:   O=C1CCCC(C1CCC(O)=O)c1ccccc1
InChI:   InChI=1/C15H18O3/c16-14-8-4-7-12(11-5-2-1-3-6-11)13(14)9-10-15(17)18/h1-3,5-6,12-13H,4,7-10H2,(H,17,18)/t12-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.7301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.306 g/mol  logS: -2.20958  SlogP: 3.0042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232283  Sterimol/B1: 3.29434  Sterimol/B2: 4.0108  Sterimol/B3: 4.99077
  Sterimol/B4: 6.02389  Sterimol/L: 11.1178 
 
 Surface and Volume Properties
  Accessible surface: 465.68  Positive charged surface: 285.125  Negative charged surface: 180.555  Volume: 244.125
  Hydrophobic surface: 332.839  Hydrophilic surface: 132.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02277008
NCID-ZINC01632477