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CHEMBRIDGE-ZINC03105883

 MMsINC code: MMs00752279
Type: Neutral
Formula: C9H12NO3P
SMILES:   P1(OCCCN1)(Oc1ccccc1)=O
InChI:   InChI=1/C9H12NO3P/c11-14(10-7-4-8-12-14)13-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,10,11)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=-5.49027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.173 g/mol  logS: -1.36136  SlogP: 1.1132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684354  Sterimol/B1: 2.87028  Sterimol/B2: 3.32491  Sterimol/B3: 3.45053
  Sterimol/B4: 4.20627  Sterimol/L: 12.5351 
 
 Surface and Volume Properties
  Accessible surface: 398.654  Positive charged surface: 255.491  Negative charged surface: 143.163  Volume: 189.75
  Hydrophobic surface: 328.541  Hydrophilic surface: 70.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.