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NCID-ZINC01593082

 MMsINC code: MMs02247419
Type: Neutral
Formula: C14H18O3
SMILES:   OC(C(C(O)=O)c1ccccc1)C1CCCC1
InChI:   InChI=1/C14H18O3/c15-13(11-8-4-5-9-11)12(14(16)17)10-6-2-1-3-7-10/h1-3,6-7,11-13,15H,4-5,8-9H2,(H,16,17)/t12-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.295 g/mol  logS: -2.74692  SlogP: 2.4059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174064  Sterimol/B1: 2.43169  Sterimol/B2: 3.42297  Sterimol/B3: 3.87562
  Sterimol/B4: 5.93745  Sterimol/L: 13.4362 
 
 Surface and Volume Properties
  Accessible surface: 451.337  Positive charged surface: 288.859  Negative charged surface: 162.478  Volume: 233.875
  Hydrophobic surface: 349.365  Hydrophilic surface: 101.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02247420
NCID-ZINC01593082