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PUBCHEM-ZINC03603211

 MMsINC code: MMs03019625
Type: Neutral
Formula: C13H22O2
SMILES:   OC(=O)C1CCC(CC1)CC1CCCC1
InChI:   InChI=1/C13H22O2/c14-13(15)12-7-5-11(6-8-12)9-10-3-1-2-4-10/h10-12H,1-9H2,(H,14,15)/t11-,12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.1021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.317 g/mol  logS: -4.43018  SlogP: 3.4577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10536  Sterimol/B1: 2.42165  Sterimol/B2: 2.52354  Sterimol/B3: 4.4471
  Sterimol/B4: 4.95357  Sterimol/L: 13.9293 
 
 Surface and Volume Properties
  Accessible surface: 437.482  Positive charged surface: 335.425  Negative charged surface: 102.056  Volume: 225.375
  Hydrophobic surface: 349.164  Hydrophilic surface: 88.318
 
 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


MMs03019626
PUBCHEM-ZINC03603211