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PUBCHEM-ZINC05456113

 MMsINC code: MMs03274728
Type: Neutral
Formula: C14H21NO4
SMILES:   O1C2CCC1C(C(O)=O)C2C(=O)NC1CCCCC1
InChI:   InChI=1/C14H21NO4/c16-13(15-8-4-2-1-3-5-8)11-9-6-7-10(19-9)12(11)14(17)18/h8-12H,1-7H2,(H,15,16)(H,17,18)/t9-,10+,11-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=29.9339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.325 g/mol  logS: -1.58691  SlogP: 1.3135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777423  Sterimol/B1: 3.1044  Sterimol/B2: 3.40936  Sterimol/B3: 4.03293
  Sterimol/B4: 4.10549  Sterimol/L: 14.4502 
 
 Surface and Volume Properties
  Accessible surface: 470.089  Positive charged surface: 350.256  Negative charged surface: 119.834  Volume: 253.125
  Hydrophobic surface: 350.034  Hydrophilic surface: 120.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03274729
PUBCHEM-ZINC05456113