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NANOSIN-ZINC01504641

 MMsINC code: MMs02194626
Type: Neutral
Formula: C15H11NO5
SMILES:   O1C=C(C(=O)c2c1cc(OC(=O)C)cc2C)c1nocc1
InChI:   InChI=1/C15H11NO5/c1-8-5-10(21-9(2)17)6-13-14(8)15(18)11(7-19-13)12-3-4-20-16-12/h3-7H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.255 g/mol  logS: -3.88599  SlogP: 2.52452  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.017995  Sterimol/B1: 2.06079  Sterimol/B2: 2.53507  Sterimol/B3: 3.28646
  Sterimol/B4: 6.82895  Sterimol/L: 16.7369 
 
 Surface and Volume Properties
  Accessible surface: 492.724  Positive charged surface: 245.59  Negative charged surface: 247.134  Volume: 250
  Hydrophobic surface: 398.034  Hydrophilic surface: 94.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules: no related molecules available.