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NCID-ZINC04775017

 MMsINC code: MMs02403900
Type: Neutral
Formula: C14H18O3
SMILES:   O(CCC(C)C)c1ccc(cc1)\C=C/C(O)=O
InChI:   InChI=1/C14H18O3/c1-11(2)9-10-17-13-6-3-12(4-7-13)5-8-14(15)16/h3-8,11H,9-10H2,1-2H3,(H,15,16)/b8-5-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.295 g/mol  logS: -3.4699  SlogP: 3.2093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361754  Sterimol/B1: 2.61513  Sterimol/B2: 2.90854  Sterimol/B3: 3.49603
  Sterimol/B4: 4.7478  Sterimol/L: 15.9095 
 
 Surface and Volume Properties
  Accessible surface: 485.065  Positive charged surface: 318.627  Negative charged surface: 166.437  Volume: 242.75
  Hydrophobic surface: 360.102  Hydrophilic surface: 124.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.