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ENAMINE-ZINC04205841

 MMsINC code: MMs01533852
Type: Neutral
Formula: C9H11NO2
SMILES:   O1c2cc(ccc2OC1)CNC
InChI:   InChI=1/C9H11NO2/c1-10-5-7-2-3-8-9(4-7)12-6-11-8/h2-4,10H,5-6H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.54 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.192 g/mol  logS: -1.08048  SlogP: 1.4011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483872  Sterimol/B1: 2.42699  Sterimol/B2: 2.97429  Sterimol/B3: 3.09871
  Sterimol/B4: 4.54685  Sterimol/L: 12.3423 
 
 Surface and Volume Properties
  Accessible surface: 366.063  Positive charged surface: 279.475  Negative charged surface: 86.5875  Volume: 161.625
  Hydrophobic surface: 282.994  Hydrophilic surface: 83.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01533853
ENAMINE-ZINC04205841