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NCID-ZINC01558417

 MMsINC code: MMs02221386
Type: Neutral
Formula: C12H18NO5P
SMILES:   P(OCC)(OCC)(=O)Nc1cc(ccc1)C(OC)=O
InChI:   InChI=1/C12H18NO5P/c1-4-17-19(15,18-5-2)13-11-8-6-7-10(9-11)12(14)16-3/h6-9H,4-5H2,1-3H3,(H,13,15)

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Potential Energy
Epot(MMFF94)=10.5626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.252 g/mol  logS: -2.16868  SlogP: 1.996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129466  Sterimol/B1: 2.4789  Sterimol/B2: 3.71952  Sterimol/B3: 4.4237
  Sterimol/B4: 9.76448  Sterimol/L: 13.9836 
 
 Surface and Volume Properties
  Accessible surface: 537.828  Positive charged surface: 379.354  Negative charged surface: 158.475  Volume: 265.125
  Hydrophobic surface: 395.082  Hydrophilic surface: 142.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.