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PUBCHEM-ZINC04654765

 MMsINC code: MMs03147350
Type: Neutral
Formula: C10H17NO3
SMILES:   OC1CC2N(C(CC2)C1C(OC)=O)C
InChI:   InChI=1/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3/t6-,7+,8-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=47.4892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.25 g/mol  logS: -0.35353  SlogP: 0.003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237325  Sterimol/B1: 2.3834  Sterimol/B2: 3.04405  Sterimol/B3: 4.08154
  Sterimol/B4: 6.47382  Sterimol/L: 11.2744 
 
 Surface and Volume Properties
  Accessible surface: 386.976  Positive charged surface: 328.477  Negative charged surface: 58.499  Volume: 194.625
  Hydrophobic surface: 318.987  Hydrophilic surface: 67.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03147351
PUBCHEM-ZINC04654765