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CHEMDIV-ZINC02495980

 MMsINC code: MMs00881671
Type: Neutral
Formula: C13H18O2
SMILES:   OC(=O)Cc1ccc(cc1)CCCCC
InChI:   InChI=1/C13H18O2/c1-2-3-4-5-11-6-8-12(9-7-11)10-13(14)15/h6-9H,2-5,10H2,1H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.2577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.285 g/mol  logS: -3.95055  SlogP: 3.04634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501174  Sterimol/B1: 2.808  Sterimol/B2: 3.38788  Sterimol/B3: 3.61777
  Sterimol/B4: 3.62041  Sterimol/L: 16.6033 
 
 Surface and Volume Properties
  Accessible surface: 467.812  Positive charged surface: 322.265  Negative charged surface: 145.547  Volume: 224.375
  Hydrophobic surface: 351.648  Hydrophilic surface: 116.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00881672
CHEMDIV-ZINC02495980