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IBS-ZINC02150425

 MMsINC code: MMs01795794
Type: Ionized
Formula: C19H22NO6-
SMILES:   O1c2c(ccc(OCC(=O)NC(CCCC)C(=O)[O-])c2)C(C)=C(C)C1=O
InChI:   InChI=1/C19H23NO6/c1-4-5-6-15(18(22)23)20-17(21)10-25-13-7-8-14-11(2)12(3)19(24)26-16(14)9-13/h7-9,15H,4-6,10H2,1-3H3,(H,20,21)(H,22,23)/p-1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.386 g/mol  logS: -5.15701  SlogP: 1.2027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393772  Sterimol/B1: 2.05027  Sterimol/B2: 2.89642  Sterimol/B3: 4.32386
  Sterimol/B4: 8.70346  Sterimol/L: 18.4286 
 
 Surface and Volume Properties
  Accessible surface: 648.964  Positive charged surface: 393.737  Negative charged surface: 255.227  Volume: 340.375
  Hydrophobic surface: 439.916  Hydrophilic surface: 209.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01795793
IBS-ZINC02150425