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PUBCHEM-ZINC05925869

MMsINC code: MMs03446554

Type: Neutral
Formula: C15H17N2O3P
SMILES:   P1(Oc2c(c(cnc2C)CO)C1NCc1ccccc1)O
InChI:   InChI=1/C15H17N2O3P/c1-10-14-13(12(9-18)8-16-10)15(21(19)20-14)17-7-11-5-3-2-4-6-11/h2-6,8,15,17-19H,7,9H2,1H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=88.3302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.286 g/mol  logS: -1.482  SlogP: 2.99562  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.181611  Sterimol/B1: 2.14927  Sterimol/B2: 2.93718  Sterimol/B3: 5.89328
  Sterimol/B4: 8.352  Sterimol/L: 14.301 
 
 Surface and Volume Properties
  Accessible surface: 532.158  Positive charged surface: 363.657  Negative charged surface: 168.501  Volume: 280
  Hydrophobic surface: 405.059  Hydrophilic surface: 127.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.