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PUBCHEM-ZINC05759842

 MMsINC code: MMs03373479
Type: Neutral
Formula: C13H22O2
SMILES:   OC(=O)C(C)C=1CCC(CC=1)CC(C)C
InChI:   InChI=1/C13H22O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h6,9-11H,4-5,7-8H2,1-3H3,(H,14,15)/t10-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.5452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.317 g/mol  logS: -3.81638  SlogP: 3.4797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111678  Sterimol/B1: 2.20767  Sterimol/B2: 3.51033  Sterimol/B3: 3.99402
  Sterimol/B4: 5.13925  Sterimol/L: 13.6888 
 
 Surface and Volume Properties
  Accessible surface: 448.489  Positive charged surface: 320.003  Negative charged surface: 128.485  Volume: 227.5
  Hydrophobic surface: 294.471  Hydrophilic surface: 154.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03373480
PUBCHEM-ZINC05759842