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NCID-ZINC01680723

 MMsINC code: MMs02314835
Type: Neutral
Formula: C10H13NO2
SMILES:   O(C)c1cc2CC(N)C(O)c2cc1
InChI:   InChI=1/C10H13NO2/c1-13-7-2-3-8-6(4-7)5-9(11)10(8)12/h2-4,9-10,12H,5,11H2,1H3/t9-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.219 g/mol  logS: -1.08151  SlogP: 0.70747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543273  Sterimol/B1: 2.65766  Sterimol/B2: 3.21939  Sterimol/B3: 3.5802
  Sterimol/B4: 4.26413  Sterimol/L: 12.7853 
 
 Surface and Volume Properties
  Accessible surface: 383.11  Positive charged surface: 285.984  Negative charged surface: 97.1262  Volume: 177.375
  Hydrophobic surface: 274.928  Hydrophilic surface: 108.182
 
 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


MMs02314836
NCID-ZINC01680723