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NCID-ZINC01628734

 MMsINC code: MMs02274466
Type: Neutral
Formula: C13H20NO5P
SMILES:   P(OCC)(OCC)(=O)\C(=C\c1[nH]ccc1)\C(OCC)=O
InChI:   InChI=1/C13H20NO5P/c1-4-17-13(15)12(10-11-8-7-9-14-11)20(16,18-5-2)19-6-3/h7-10,14H,4-6H2,1-3H3/b12-10-

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Potential Energy
Epot(MMFF94)=29.6259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.279 g/mol  logS: -1.93659  SlogP: 2.1146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.289744  Sterimol/B1: 3.75268  Sterimol/B2: 3.75376  Sterimol/B3: 5.70084
  Sterimol/B4: 7.00623  Sterimol/L: 14.0623 
 
 Surface and Volume Properties
  Accessible surface: 541.591  Positive charged surface: 354.053  Negative charged surface: 187.538  Volume: 281.375
  Hydrophobic surface: 399.095  Hydrophilic surface: 142.496
 
 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.