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APOLLO-ZINC02382423

 MMsINC code: MMs00051827
Type: Neutral
Formula: C11H15NO
SMILES:   O(C)c1ccc(cc1)C1NCCC1
InChI:   InChI=1/C11H15NO/c1-13-10-6-4-9(5-7-10)11-3-2-8-12-11/h4-7,11-12H,2-3,8H2,1H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.6567 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: 0.0849239  Sterimol/B1: 2.42687  Sterimol/B2: 3.09809  Sterimol/B3: 3.54358
  Sterimol/B4: 4.96571  Sterimol/L: 13.0728 
 
 Surface and Volume Properties
  Accessible surface: 401.902  Positive charged surface: 309.286  Negative charged surface: 92.6161  Volume: 190.75
  Hydrophobic surface: 366.491  Hydrophilic surface: 35.411
 
 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


MMs00051828
APOLLO-ZINC02382423