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PUBCHEM-ZINC05741339

 MMsINC code: MMs03368283
Type: Neutral
Formula: C10H14NO4P
SMILES:   P(O)(=O)(CCc1ccncc1)CCC(O)=O
InChI:   InChI=1/C10H14NO4P/c12-10(13)4-8-16(14,15)7-3-9-1-5-11-6-2-9/h1-2,5-6H,3-4,7-8H2,(H,12,13)(H,14,15)

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Potential Energy
Epot(MMFF94)=12.8784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.199 g/mol  logS: 0.53937  SlogP: 0.29897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674001  Sterimol/B1: 2.66992  Sterimol/B2: 3.4067  Sterimol/B3: 3.89197
  Sterimol/B4: 4.99135  Sterimol/L: 15.409 
 
 Surface and Volume Properties
  Accessible surface: 461.691  Positive charged surface: 303.395  Negative charged surface: 158.296  Volume: 217.875
  Hydrophobic surface: 277.954  Hydrophilic surface: 183.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03368284
PUBCHEM-ZINC05741339