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PUBCHEM-ZINC06379870

 MMsINC code: MMs03693239
Type: Neutral
Formula: C11H20O3
SMILES:   OC1CCC(CC1C(O)=O)CCCC
InChI:   InChI=1/C11H20O3/c1-2-3-4-8-5-6-10(12)9(7-8)11(13)14/h8-10,12H,2-7H2,1H3,(H,13,14)/t8-,9+,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.8082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.278 g/mol  logS: -2.47057  SlogP: 2.0384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132674  Sterimol/B1: 2.98728  Sterimol/B2: 3.68911  Sterimol/B3: 3.93912
  Sterimol/B4: 4.28598  Sterimol/L: 13.1656 
 
 Surface and Volume Properties
  Accessible surface: 420.285  Positive charged surface: 320.321  Negative charged surface: 99.9635  Volume: 207.25
  Hydrophobic surface: 277.247  Hydrophilic surface: 143.038
 
 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


MMs03693240
PUBCHEM-ZINC06379870