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PUBCHEM-ZINC01852611

 MMsINC code: MMs02826506
Type: Neutral
Formula: C8H11NO
SMILES:   Oc1ccccc1CCN
InChI:   InChI=1/C8H11NO/c9-6-5-7-3-1-2-4-8(7)10/h1-4,10H,5-6,9H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.4546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.182 g/mol  logS: -0.74932  SlogP: 0.89337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818212  Sterimol/B1: 2.43955  Sterimol/B2: 2.54056  Sterimol/B3: 3.1164
  Sterimol/B4: 5.3246  Sterimol/L: 10.9649 
 
 Surface and Volume Properties
  Accessible surface: 337.509  Positive charged surface: 224.573  Negative charged surface: 112.936  Volume: 144.75
  Hydrophobic surface: 230.4  Hydrophilic surface: 107.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02826507
PUBCHEM-ZINC01852611