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NCID-ZINC01559406

 MMsINC code: MMs02222183
Type: Neutral
Formula: C9H11BrNO3P
SMILES:   BrC1CNP(OC1)(Oc1ccccc1)=O
InChI:   InChI=1/C9H11BrNO3P/c10-8-6-11-15(12,13-7-8)14-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,11,12)/t8-,15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.3656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.069 g/mol  logS: -2.25312  SlogP: 1.9065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0768347  Sterimol/B1: 2.98261  Sterimol/B2: 3.51513  Sterimol/B3: 4.1663
  Sterimol/B4: 4.16741  Sterimol/L: 12.5422 
 
 Surface and Volume Properties
  Accessible surface: 425.67  Positive charged surface: 215.608  Negative charged surface: 210.063  Volume: 216
  Hydrophobic surface: 294.072  Hydrophilic surface: 131.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.