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NCID-ZINC01632474

 MMsINC code: MMs02277001
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.7833 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: 0.232538  Sterimol/B1: 3.2945  Sterimol/B2: 4.0111  Sterimol/B3: 5.00216
  Sterimol/B4: 6.01932  Sterimol/L: 11.1212 
 
 Surface and Volume Properties
  Accessible surface: 461.393  Positive charged surface: 284.677  Negative charged surface: 176.717  Volume: 244.5
  Hydrophobic surface: 330.234  Hydrophilic surface: 131.159
 
 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


MMs02277002
NCID-ZINC01632474