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PUBCHEM-ZINC06379872

 MMsINC code: MMs03693242
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)=22.6811 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: 0.164842  Sterimol/B1: 2.71908  Sterimol/B2: 3.70328  Sterimol/B3: 4.21144
  Sterimol/B4: 4.25562  Sterimol/L: 13.004 
 
 Surface and Volume Properties
  Accessible surface: 421.391  Positive charged surface: 313.498  Negative charged surface: 107.893  Volume: 208.625
  Hydrophobic surface: 267.966  Hydrophilic surface: 153.425
 
 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


MMs03693243
PUBCHEM-ZINC06379872