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NCID-ZINC01665716

 MMsINC code: MMs02301860
Type: Ionized
Formula: C10H18NO3-
SMILES:   O=C(NC(C(C)C)C(=O)[O-])CCCC
InChI:   InChI=1/C10H19NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h7,9H,4-6H2,1-3H3,(H,11,12)(H,13,14)/p-1/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=22.3353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.258 g/mol  logS: -1.98972  SlogP: 0.0673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573182  Sterimol/B1: 2.98734  Sterimol/B2: 3.12934  Sterimol/B3: 3.57657
  Sterimol/B4: 4.93823  Sterimol/L: 14.1603 
 
 Surface and Volume Properties
  Accessible surface: 439.539  Positive charged surface: 291.652  Negative charged surface: 147.886  Volume: 208.5
  Hydrophobic surface: 274.001  Hydrophilic surface: 165.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02301859
NCID-ZINC01665716