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IBS-ZINC00754221

 MMsINC code: MMs01757936
Type: Ionized
Formula: C21H17N2O5-
SMILES:   O(C)c1c2c(C3N(C(Cc4c3[nH]c3c4cccc3)C(=O)[O-])C2=O)ccc1OC
InChI:   InChI=1/C21H18N2O5/c1-27-15-8-7-11-16(19(15)28-2)20(24)23-14(21(25)26)9-12-10-5-3-4-6-13(10)22-17(12)18(11)23/h3-8,14,18,22H,9H2,1-2H3,(H,25,26)/p-1/t14-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.376 g/mol  logS: -4.29906  SlogP: 1.50037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706382  Sterimol/B1: 2.4435  Sterimol/B2: 2.77201  Sterimol/B3: 4.75454
  Sterimol/B4: 8.54528  Sterimol/L: 15.9203 
 
 Surface and Volume Properties
  Accessible surface: 599.771  Positive charged surface: 374.711  Negative charged surface: 219.103  Volume: 339.5
  Hydrophobic surface: 459.785  Hydrophilic surface: 139.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01757935
IBS-ZINC00754221