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PUBCHEM-ZINC01997840

 MMsINC code: MMs02840446
Type: Neutral
Formula: C10H15NO2
SMILES:   O(C)c1ccccc1C(O)C(N)C
InChI:   InChI=1/C10H15NO2/c1-7(11)10(12)8-5-3-4-6-9(8)13-2/h3-7,10,12H,11H2,1-2H3/t7-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.235 g/mol  logS: -1.22485  SlogP: 1.1713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136355  Sterimol/B1: 3.40349  Sterimol/B2: 3.41298  Sterimol/B3: 4.10605
  Sterimol/B4: 5.88139  Sterimol/L: 10.4553 
 
 Surface and Volume Properties
  Accessible surface: 383.281  Positive charged surface: 278.049  Negative charged surface: 105.232  Volume: 187.5
  Hydrophobic surface: 285.049  Hydrophilic surface: 98.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02840447
PUBCHEM-ZINC01997840