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PUBCHEM-ZINC05383646

 MMsINC code: MMs03253672
Type: Ionized
Formula: C12H18NO3-
SMILES:   O=C(NC(C)(C)C)C1CC=CCC1C(=O)[O-]
InChI:   InChI=1/C12H19NO3/c1-12(2,3)13-10(14)8-6-4-5-7-9(8)11(15)16/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)(H,15,16)/p-1/t8-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=1.7552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.28 g/mol  logS: -0.93249  SlogP: 0.2334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213242  Sterimol/B1: 2.43798  Sterimol/B2: 3.04314  Sterimol/B3: 4.16774
  Sterimol/B4: 6.60665  Sterimol/L: 11.0474 
 
 Surface and Volume Properties
  Accessible surface: 425.91  Positive charged surface: 279.148  Negative charged surface: 146.763  Volume: 224.125
  Hydrophobic surface: 275.112  Hydrophilic surface: 150.798
 
 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:


MMs03253671
PUBCHEM-ZINC05383646