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NCID-ZINC01677643

 MMsINC code: MMs02312627
Type: Neutral
Formula: C8H13NO3
SMILES:   OC(=O)C(NC(=O)C=C)C(C)C
InChI:   InChI=1/C8H13NO3/c1-4-6(10)9-7(5(2)3)8(11)12/h4-5,7H,1H2,2-3H3,(H,9,10)(H,11,12)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=35.2703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.196 g/mol  logS: -0.98593  SlogP: 0.3978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085191  Sterimol/B1: 2.82795  Sterimol/B2: 3.06335  Sterimol/B3: 3.18057
  Sterimol/B4: 5.49701  Sterimol/L: 11.3878 
 
 Surface and Volume Properties
  Accessible surface: 364.848  Positive charged surface: 223.832  Negative charged surface: 141.016  Volume: 166.5
  Hydrophobic surface: 175.312  Hydrophilic surface: 189.536
 
 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


MMs02312628
NCID-ZINC01677643