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NCID-ZINC01702627

 MMsINC code: MMs02331897
Type: Neutral
Formula: C9H17NO4
SMILES:   O(CC)C(=O)NC(C(CC)C)C(O)=O
InChI:   InChI=1/C9H17NO4/c1-4-6(3)7(8(11)12)10-9(13)14-5-2/h6-7H,4-5H2,1-3H3,(H,10,13)(H,11,12)/t6-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=9.58805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.238 g/mol  logS: -1.40895  SlogP: 1.2318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108589  Sterimol/B1: 2.50797  Sterimol/B2: 2.79448  Sterimol/B3: 3.77566
  Sterimol/B4: 7.3972  Sterimol/L: 13.0855 
 
 Surface and Volume Properties
  Accessible surface: 435.893  Positive charged surface: 296.529  Negative charged surface: 139.364  Volume: 200.75
  Hydrophobic surface: 245.546  Hydrophilic surface: 190.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02331898
NCID-ZINC01702627