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PUBCHEM-ZINC02043334

 MMsINC code: MMs02864012
Type: Neutral
Formula: C7H13NO3
SMILES:   OC(=O)CCCC(NC=O)C
InChI:   InChI=1/C7H13NO3/c1-6(8-5-9)3-2-4-7(10)11/h5-6H,2-4H2,1H3,(H,8,9)(H,10,11)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=-3.17627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.185 g/mol  logS: -0.2679  SlogP: 0.3758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814363  Sterimol/B1: 2.37397  Sterimol/B2: 2.76121  Sterimol/B3: 2.81687
  Sterimol/B4: 5.55209  Sterimol/L: 11.7577 
 
 Surface and Volume Properties
  Accessible surface: 369.844  Positive charged surface: 259.715  Negative charged surface: 110.128  Volume: 156.5
  Hydrophobic surface: 172.087  Hydrophilic surface: 197.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02864013
PUBCHEM-ZINC02043334