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ACDBLOCKS-ZINC03732262

 MMsINC code: MMs00001455
Type: Neutral
Formula: C11H15NO
SMILES:   O(C)c1cc(ccc1)C1NCCC1
InChI:   InChI=1/C11H15NO/c1-13-10-5-2-4-9(8-10)11-6-3-7-12-11/h2,4-5,8,11-12H,3,6-7H2,1H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.247 g/mol  logS: -1.72814  SlogP: 2.2152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699979  Sterimol/B1: 2.88234  Sterimol/B2: 3.15887  Sterimol/B3: 3.28851
  Sterimol/B4: 4.90916  Sterimol/L: 12.6831 
 
 Surface and Volume Properties
  Accessible surface: 396.382  Positive charged surface: 296.706  Negative charged surface: 99.6757  Volume: 187.625
  Hydrophobic surface: 364.51  Hydrophilic surface: 31.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00001456
ACDBLOCKS-ZINC03732262