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VITASM-ZINC04784804

 MMsINC code: MMs03965696
Type: Ionized
Formula: C12H16NO4-
SMILES:   o1c(ccc1C)CNC(=O)CC(CC(=O)[O-])C
InChI:   InChI=1/C12H17NO4/c1-8(6-12(15)16)5-11(14)13-7-10-4-3-9(2)17-10/h3-4,8H,5-7H2,1-2H3,(H,13,14)(H,15,16)/p-1/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.64021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.263 g/mol  logS: -2.33309  SlogP: 0.63682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677529  Sterimol/B1: 2.2799  Sterimol/B2: 3.30203  Sterimol/B3: 3.74461
  Sterimol/B4: 5.88556  Sterimol/L: 15.4914 
 
 Surface and Volume Properties
  Accessible surface: 491.386  Positive charged surface: 288.987  Negative charged surface: 202.399  Volume: 232
  Hydrophobic surface: 325.736  Hydrophilic surface: 165.65
 
 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:


MMs03965695
VITASM-ZINC04784804