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PUBCHEM-ZINC02035530

 MMsINC code: MMs02861040
Type: Ionized
Formula: C10H18NO3-
SMILES:   O=C(N)C(C(C(=O)[O-])(C)C)CCCC
InChI:   InChI=1/C10H19NO3/c1-4-5-6-7(8(11)12)10(2,3)9(13)14/h7H,4-6H2,1-3H3,(H2,11,12)(H,13,14)/p-1/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.9146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.258 g/mol  logS: -2.0402  SlogP: 0.0542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155827  Sterimol/B1: 3.78857  Sterimol/B2: 3.98742  Sterimol/B3: 4.71579
  Sterimol/B4: 4.76916  Sterimol/L: 12.3431 
 
 Surface and Volume Properties
  Accessible surface: 419.209  Positive charged surface: 269.409  Negative charged surface: 149.8  Volume: 206.125
  Hydrophobic surface: 221.748  Hydrophilic surface: 197.461
 
 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:


MMs02861039
PUBCHEM-ZINC02035530