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NCID-ZINC01674713

 MMsINC code: MMs02310182
Type: Neutral
Formula: C17H20NO4P
SMILES:   P(OCC)(OCC)(=O)Nc1cc2c(-c3c(cccc3)C2O)cc1
InChI:   InChI=1/C17H20NO4P/c1-3-21-23(20,22-4-2)18-12-9-10-14-13-7-5-6-8-15(13)17(19)16(14)11-12/h5-11,17,19H,3-4H2,1-2H3,(H,18,20)/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.0006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.324 g/mol  logS: -4.10675  SlogP: 3.367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169908  Sterimol/B1: 2.5016  Sterimol/B2: 3.17488  Sterimol/B3: 5.47386
  Sterimol/B4: 9.72851  Sterimol/L: 14.9068 
 
 Surface and Volume Properties
  Accessible surface: 594.458  Positive charged surface: 372.392  Negative charged surface: 210.709  Volume: 312.125
  Hydrophobic surface: 447.346  Hydrophilic surface: 147.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.