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PUBCHEM-ZINC01533164

 MMsINC code: MMs02813807
Type: Neutral
Formula: C9H14NO5P
SMILES:   P(Oc1ccc(cc1O)CCNC)(O)(O)=O
InChI:   InChI=1/C9H14NO5P/c1-10-5-4-7-2-3-9(8(11)6-7)15-16(12,13)14/h2-3,6,10-11H,4-5H2,1H3,(H2,12,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-26.1871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.187 g/mol  logS: -0.31768  SlogP: -0.44463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456477  Sterimol/B1: 2.22487  Sterimol/B2: 3.524  Sterimol/B3: 3.76632
  Sterimol/B4: 4.41902  Sterimol/L: 15.7276 
 
 Surface and Volume Properties
  Accessible surface: 449.968  Positive charged surface: 296.355  Negative charged surface: 153.613  Volume: 213.5
  Hydrophobic surface: 242.106  Hydrophilic surface: 207.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs02813808
PUBCHEM-ZINC01533164