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PUBCHEM-ZINC06002543

 MMsINC code: MMs03484558
Type: Neutral
Formula: C10H15NO3
SMILES:   O=C1CC2N(C(CC2)C1C(OC)=O)C
InChI:   InChI=1/C10H15NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-7,9H,3-5H2,1-2H3/t6-,7+,9-/m1/s1

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Potential Energy
Epot(MMFF94)=26.3126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.234 g/mol  logS: -0.56757  SlogP: 0.2112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172828  Sterimol/B1: 2.35436  Sterimol/B2: 2.69434  Sterimol/B3: 4.15458
  Sterimol/B4: 5.70528  Sterimol/L: 11.9103 
 
 Surface and Volume Properties
  Accessible surface: 384.786  Positive charged surface: 306.685  Negative charged surface: 78.1004  Volume: 188.875
  Hydrophobic surface: 321.701  Hydrophilic surface: 63.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03484559
PUBCHEM-ZINC06002543