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OAKWOOD-ZINC02574330

 MMsINC code: MMs02546598
Type: Neutral
Formula: C10H15NO
SMILES:   O(CC)c1cc(ccc1)CCN
InChI:   InChI=1/C10H15NO/c1-2-12-10-5-3-4-9(8-10)6-7-11/h3-5,8H,2,6-7,11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.7762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.236 g/mol  logS: -1.48886  SlogP: 1.58647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476831  Sterimol/B1: 2.25096  Sterimol/B2: 2.65981  Sterimol/B3: 2.96037
  Sterimol/B4: 6.0745  Sterimol/L: 13.6334 
 
 Surface and Volume Properties
  Accessible surface: 404.541  Positive charged surface: 290.188  Negative charged surface: 114.353  Volume: 181.625
  Hydrophobic surface: 307.055  Hydrophilic surface: 97.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02546599
OAKWOOD-ZINC02574330