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PUBCHEM-ZINC03776874

 MMsINC code: MMs03075728
Type: Neutral
Formula: C9H15NO3
SMILES:   O(C(=O)C)C1C2NC(C1)C(O)CC2
InChI:   InChI=1/C9H15NO3/c1-5(11)13-9-4-7-8(12)3-2-6(9)10-7/h6-10,12H,2-4H2,1H3/t6-,7-,8+,9+/m1/s1

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Potential Energy
Epot(MMFF94)=43.4552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.223 g/mol  logS: -0.47346  SlogP: -0.1967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148898  Sterimol/B1: 3.46764  Sterimol/B2: 3.49599  Sterimol/B3: 3.70334
  Sterimol/B4: 3.87761  Sterimol/L: 12.2063 
 
 Surface and Volume Properties
  Accessible surface: 374.32  Positive charged surface: 268.098  Negative charged surface: 106.221  Volume: 176.25
  Hydrophobic surface: 265.271  Hydrophilic surface: 109.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03075729
PUBCHEM-ZINC03776874