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MAYBRIDGE-ZINC04287377

MMsINC code: MMs02162904

Type: Ionized
Formula: C14H16NO4-
SMILES:   O(C(C)(C)C)C(=O)N1c2c(CC1C(=O)[O-])cccc2
InChI:   InChI=1/C14H17NO4/c1-14(2,3)19-13(18)15-10-7-5-4-6-9(10)8-11(15)12(16)17/h4-7,11H,8H2,1-3H3,(H,16,17)/p-1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=53.2155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.285 g/mol  logS: -2.97959  SlogP: 1.10267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10654  Sterimol/B1: 2.67899  Sterimol/B2: 4.81111  Sterimol/B3: 5.09246
  Sterimol/B4: 5.95899  Sterimol/L: 12.2882 
 
 Surface and Volume Properties
  Accessible surface: 473.194  Positive charged surface: 272.665  Negative charged surface: 200.529  Volume: 250.75
  Hydrophobic surface: 334.376  Hydrophilic surface: 138.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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MMs02162903
MAYBRIDGE-ZINC04287377