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NCID-ZINC01590377

MMsINC code: MMs02245333

Type: Ionized
Formula: C16H17NO5P-
SMILES:   P(O)(O)(=O)C(NC(Cc1ccccc1)C(=O)[O-])c1ccccc1
InChI:   InChI=1/C16H18NO5P/c18-16(19)14(11-12-7-3-1-4-8-12)17-15(23(20,21)22)13-9-5-2-6-10-13/h1-10,14-15,17H,11H2,(H,18,19)(H2,20,21,22)/p-1/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=27.3941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.288 g/mol  logS: -2.42225  SlogP: -0.16103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.311979  Sterimol/B1: 3.80104  Sterimol/B2: 4.8839  Sterimol/B3: 5.26134
  Sterimol/B4: 6.50318  Sterimol/L: 12.4706 
 
 Surface and Volume Properties
  Accessible surface: 535.091  Positive charged surface: 275.795  Negative charged surface: 259.296  Volume: 299.25
  Hydrophobic surface: 362.333  Hydrophilic surface: 172.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02245332
NCID-ZINC01590377