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MAYBRIDGE-ZINC00147352

 MMsINC code: MMs02140911
Type: Ionized
Formula: C19H18NO5-
SMILES:   O=C1C2C(=NC(=C)C(C(OC)=O)C2c2ccc(cc2)C(=O)[O-])CCC1
InChI:   InChI=1/C19H19NO5/c1-10-15(19(24)25-2)16(11-6-8-12(9-7-11)18(22)23)17-13(20-10)4-3-5-14(17)21/h6-9,15-17H,1,3-5H2,2H3,(H,22,23)/p-1/t15-,16+,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.6725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.355 g/mol  logS: -3.02799  SlogP: 1.2604  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.280118  Sterimol/B1: 2.34511  Sterimol/B2: 5.34166  Sterimol/B3: 5.44579
  Sterimol/B4: 7.09195  Sterimol/L: 14.079 
 
 Surface and Volume Properties
  Accessible surface: 550.799  Positive charged surface: 328.629  Negative charged surface: 222.17  Volume: 317.25
  Hydrophobic surface: 365.936  Hydrophilic surface: 184.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs02140905
MAYBRIDGE-ZINC00147352