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NCID-ZINC05017828

 MMsINC code: MMs02428724
Type: Neutral
Formula: C10H17NO5
SMILES:   OC1CC(N(C1)C(OC(C)(C)C)=O)C(O)=O
InChI:   InChI=1/C10H17NO5/c1-10(2,3)16-9(15)11-5-6(12)4-7(11)8(13)14/h6-7,12H,4-5H2,1-3H3,(H,13,14)/t6-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=40.618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.248 g/mol  logS: -0.85948  SlogP: 0.4413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129584  Sterimol/B1: 1.969  Sterimol/B2: 4.46456  Sterimol/B3: 4.7703
  Sterimol/B4: 5.14125  Sterimol/L: 11.8039 
 
 Surface and Volume Properties
  Accessible surface: 444.465  Positive charged surface: 311.347  Negative charged surface: 133.117  Volume: 215
  Hydrophobic surface: 245.166  Hydrophilic surface: 199.299
 
 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


MMs02428725
NCID-ZINC05017828