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PUBCHEM-ZINC00204311

 MMsINC code: MMs02639103
Type: Neutral
Formula: C10H15NO3
SMILES:   OC(=O)C1N(C(=O)C=C)C(CCC1)C
InChI:   InChI=1/C10H15NO3/c1-3-9(12)11-7(2)5-4-6-8(11)10(13)14/h3,7-8H,1,4-6H2,2H3,(H,13,14)/t7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=123.419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.234 g/mol  logS: -1.23055  SlogP: 1.0266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17115  Sterimol/B1: 2.07311  Sterimol/B2: 2.77797  Sterimol/B3: 3.437
  Sterimol/B4: 6.58982  Sterimol/L: 10.4174 
 
 Surface and Volume Properties
  Accessible surface: 374.432  Positive charged surface: 256.137  Negative charged surface: 118.296  Volume: 187.875
  Hydrophobic surface: 245.304  Hydrophilic surface: 129.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02639104
PUBCHEM-ZINC00204311