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PUBCHEM-ZINC05481781

 MMsINC code: MMs03282005
Type: Neutral
Formula: C12H23NO4
SMILES:   O1CCCC(O)(C)C1NC(CC(C)C)C(O)=O
InChI:   InChI=1/C12H23NO4/c1-8(2)7-9(10(14)15)13-11-12(3,16)5-4-6-17-11/h8-9,11,13,16H,4-7H2,1-3H3,(H,14,15)/t9-,11+,12+/m1/s1

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Potential Energy
Epot(MMFF94)=61.7564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.319 g/mol  logS: -1.61316  SlogP: 0.9628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189925  Sterimol/B1: 2.61838  Sterimol/B2: 2.91916  Sterimol/B3: 4.92706
  Sterimol/B4: 6.77357  Sterimol/L: 12.3398 
 
 Surface and Volume Properties
  Accessible surface: 466.643  Positive charged surface: 347.665  Negative charged surface: 118.979  Volume: 244
  Hydrophobic surface: 295.944  Hydrophilic surface: 170.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03282006
PUBCHEM-ZINC05481781