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VITASM-ZINC04784739

 MMsINC code: MMs03965647
Type: Ionized
Formula: C9H16NO4-
SMILES:   O(CC(=O)NCCC(C)C)CC(=O)[O-]
InChI:   InChI=1/C9H17NO4/c1-7(2)3-4-10-8(11)5-14-6-9(12)13/h7H,3-6H2,1-2H3,(H,10,11)(H,12,13)/p-1

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Potential Energy
Epot(MMFF94)=42.7645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.23 g/mol  logS: -1.72146  SlogP: -1.0848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360804  Sterimol/B1: 2.28658  Sterimol/B2: 2.5717  Sterimol/B3: 3.33362
  Sterimol/B4: 4.78193  Sterimol/L: 15.8022 
 
 Surface and Volume Properties
  Accessible surface: 455.485  Positive charged surface: 301.654  Negative charged surface: 153.831  Volume: 199.625
  Hydrophobic surface: 253.434  Hydrophilic surface: 202.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs03965646
VITASM-ZINC04784739