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PUBCHEM-ZINC04097632

 MMsINC code: MMs03090519
Type: Neutral
Formula: C10H15NO3
SMILES:   O=C1C(C(=O)C)C(=O)NC1C(CC)C
InChI:   InChI=1/C10H15NO3/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h5,7-8H,4H2,1-3H3,(H,11,14)/t5-,7+,8-/m0/s1

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Potential Energy
Epot(MMFF94)=15.7931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.234 g/mol  logS: -1.58446  SlogP: 0.3052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148857  Sterimol/B1: 2.4451  Sterimol/B2: 3.76812  Sterimol/B3: 4.24721
  Sterimol/B4: 4.61172  Sterimol/L: 11.9413 
 
 Surface and Volume Properties
  Accessible surface: 392.42  Positive charged surface: 243.446  Negative charged surface: 148.974  Volume: 193
  Hydrophobic surface: 229.245  Hydrophilic surface: 163.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03090520
PUBCHEM-ZINC04097632