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NCID-ZINC04720844

 MMsINC code: MMs02396731
Type: Neutral
Formula: C14H18O3
SMILES:   OC1CCCCC1C(C(O)=O)c1ccccc1
InChI:   InChI=1/C14H18O3/c15-12-9-5-4-8-11(12)13(14(16)17)10-6-2-1-3-7-10/h1-3,6-7,11-13,15H,4-5,8-9H2,(H,16,17)/t11-,12+,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.4937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.295 g/mol  logS: -2.43347  SlogP: 2.4059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18219  Sterimol/B1: 3.56227  Sterimol/B2: 3.7493  Sterimol/B3: 4.01642
  Sterimol/B4: 6.17094  Sterimol/L: 12.2507 
 
 Surface and Volume Properties
  Accessible surface: 441.55  Positive charged surface: 301.398  Negative charged surface: 140.152  Volume: 231.25
  Hydrophobic surface: 329.982  Hydrophilic surface: 111.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02396732
NCID-ZINC04720844