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NCID-ZINC01702628

 MMsINC code: MMs02331899
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-/m0/s1

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Potential Energy
Epot(MMFF94)=14.7157 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: 0.0875304  Sterimol/B1: 2.39473  Sterimol/B2: 2.63289  Sterimol/B3: 3.99306
  Sterimol/B4: 5.52862  Sterimol/L: 14.3596 
 
 Surface and Volume Properties
  Accessible surface: 430.902  Positive charged surface: 300.872  Negative charged surface: 130.03  Volume: 197.75
  Hydrophobic surface: 242.852  Hydrophilic surface: 188.05
 
 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


MMs02331900
NCID-ZINC01702628