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NCID-ZINC04897372

 MMsINC code: MMs02414399
Type: Ionized
Formula: C9H14NO3-
SMILES:   O=C1NC(C(=O)[O-])C(C1)CC(C)C
InChI:   InChI=1/C9H15NO3/c1-5(2)3-6-4-7(11)10-8(6)9(12)13/h5-6,8H,3-4H2,1-2H3,(H,10,11)(H,12,13)/p-1/t6-,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.6974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.215 g/mol  logS: -1.99936  SlogP: -0.7129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.257242  Sterimol/B1: 2.50657  Sterimol/B2: 4.17077  Sterimol/B3: 4.58941
  Sterimol/B4: 4.61387  Sterimol/L: 9.9842 
 
 Surface and Volume Properties
  Accessible surface: 375.134  Positive charged surface: 228.593  Negative charged surface: 146.541  Volume: 180
  Hydrophobic surface: 186.272  Hydrophilic surface: 188.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02414398
NCID-ZINC04897372