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PUBCHEM-ZINC06020970

 MMsINC code: MMs03496160
Type: Neutral
Formula: C10H15NO3
SMILES:   Oc1cc(O)c(O)cc1CC(NC)C
InChI:   InChI=1/C10H15NO3/c1-6(11-2)3-7-4-9(13)10(14)5-8(7)12/h4-6,11-14H,3H2,1-2H3/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.4812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.234 g/mol  logS: -0.42821  SlogP: 0.95377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177593  Sterimol/B1: 3.14072  Sterimol/B2: 3.77924  Sterimol/B3: 4.00703
  Sterimol/B4: 5.06166  Sterimol/L: 11.6703 
 
 Surface and Volume Properties
  Accessible surface: 405.991  Positive charged surface: 294.485  Negative charged surface: 111.505  Volume: 192.125
  Hydrophobic surface: 239.338  Hydrophilic surface: 166.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03496161
PUBCHEM-ZINC06020970