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PUBCHEM-ZINC00005957

 MMsINC code: MMs02626159
Type: Neutral
Formula: C10H15NO3
SMILES:   Oc1cc(ccc1O)C(O)C(NC)C
InChI:   InChI=1/C10H15NO3/c1-6(11-2)10(14)7-3-4-8(12)9(13)5-7/h3-6,10-14H,1-2H3/t6-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.234 g/mol  logS: -0.52615  SlogP: 0.8346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197682  Sterimol/B1: 2.81934  Sterimol/B2: 3.31699  Sterimol/B3: 3.91944
  Sterimol/B4: 5.30513  Sterimol/L: 11.5448 
 
 Surface and Volume Properties
  Accessible surface: 403.565  Positive charged surface: 281.007  Negative charged surface: 122.558  Volume: 191.875
  Hydrophobic surface: 244.457  Hydrophilic surface: 159.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02626160
PUBCHEM-ZINC00005957