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ACDBLOCKS-ZINC03676959

 MMsINC code: MMs00001304
Type: Ionized
Formula: C12H16NO3-
SMILES:   O(CCCC)c1ccc(cc1)C(N)C(=O)[O-]
InChI:   InChI=1/C12H17NO3/c1-2-3-8-16-10-6-4-9(5-7-10)11(13)12(14)15/h4-7,11H,2-3,8,13H2,1H3,(H,14,15)/p-1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.264 g/mol  logS: -2.40067  SlogP: 0.7107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364096  Sterimol/B1: 3.29413  Sterimol/B2: 3.44282  Sterimol/B3: 3.94876
  Sterimol/B4: 4.40322  Sterimol/L: 15.7792 
 
 Surface and Volume Properties
  Accessible surface: 473.743  Positive charged surface: 293.438  Negative charged surface: 180.305  Volume: 223.125
  Hydrophobic surface: 313.268  Hydrophilic surface: 160.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00001303
ACDBLOCKS-ZINC03676959