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PUBCHEM-ZINC02047475

 MMsINC code: MMs02865401
Type: Ionized
Formula: C9H13NO5P+
SMILES:   P(Oc1ccc(cc1)CC([NH3+])C=O)(O)(O)=O
InChI:   InChI=1/C9H12NO5P/c10-8(6-11)5-7-1-3-9(4-2-7)15-16(12,13)14/h1-4,6,8H,5,10H2,(H2,12,13,14)/p+1/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-38.3661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.179 g/mol  logS: -0.61221  SlogP: -1.56023  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0887668  Sterimol/B1: 2.11296  Sterimol/B2: 3.205  Sterimol/B3: 4.14819
  Sterimol/B4: 4.34609  Sterimol/L: 14.4235 
 
 Surface and Volume Properties
  Accessible surface: 444.357  Positive charged surface: 273.351  Negative charged surface: 171.006  Volume: 210
  Hydrophobic surface: 188.823  Hydrophilic surface: 255.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02865400
PUBCHEM-ZINC02047475