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ASINEX-ZINC00295638

 MMsINC code: MMs00112001
Type: Neutral
Formula: C10H15NO
SMILES:   O(CC)c1ccc(cc1)C(N)C
InChI:   InChI=1/C10H15NO/c1-3-12-10-6-4-9(5-7-10)8(2)11/h4-8H,3,11H2,1-2H3/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.8659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.236 g/mol  logS: -1.7546  SlogP: 2.2005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574706  Sterimol/B1: 3.07398  Sterimol/B2: 3.13155  Sterimol/B3: 3.27619
  Sterimol/B4: 4.31455  Sterimol/L: 13.0472 
 
 Surface and Volume Properties
  Accessible surface: 396.291  Positive charged surface: 270.32  Negative charged surface: 125.972  Volume: 180.875
  Hydrophobic surface: 291.406  Hydrophilic surface: 104.885
 
 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


MMs00112002
ASINEX-ZINC00295638