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NCID-ZINC01648323

 MMsINC code: MMs02288493
Type: Neutral
Formula: C12H22O2
SMILES:   OC(=O)CCC(CC)C1CCCCC1
InChI:   InChI=1/C12H22O2/c1-2-10(8-9-12(13)14)11-6-4-3-5-7-11/h10-11H,2-9H2,1H3,(H,13,14)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.3509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.306 g/mol  logS: -4.33045  SlogP: 3.4577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117966  Sterimol/B1: 2.10792  Sterimol/B2: 2.54745  Sterimol/B3: 4.21604
  Sterimol/B4: 6.53318  Sterimol/L: 13.2324 
 
 Surface and Volume Properties
  Accessible surface: 423.356  Positive charged surface: 307.419  Negative charged surface: 115.937  Volume: 217
  Hydrophobic surface: 303.796  Hydrophilic surface: 119.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02288494
NCID-ZINC01648323