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BACHEM-ZINC04899586

 MMsINC code: MMs00485066
Type: Neutral
Formula: C9H17NO3
SMILES:   O(C(C)(C)C)C1CC(NC1)C(O)=O
InChI:   InChI=1/C9H17NO3/c1-9(2,3)13-6-4-7(8(11)12)10-5-6/h6-7,10H,4-5H2,1-3H3,(H,11,12)/t6-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=59.2358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.239 g/mol  logS: -0.8282  SlogP: 0.6166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133096  Sterimol/B1: 2.3212  Sterimol/B2: 2.45063  Sterimol/B3: 4.2444
  Sterimol/B4: 4.92983  Sterimol/L: 12.3286 
 
 Surface and Volume Properties
  Accessible surface: 396.232  Positive charged surface: 276.508  Negative charged surface: 119.724  Volume: 186.5
  Hydrophobic surface: 216.882  Hydrophilic surface: 179.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00485067
BACHEM-ZINC04899586