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ASINEX-ZINC03378498

 MMsINC code: MMs00288641
Type: Neutral
Formula: C10H15NO
SMILES:   O(C)c1ccc(cc1)C(N)CC
InChI:   InChI=1/C10H15NO/c1-3-10(11)8-4-6-9(12-2)7-5-8/h4-7,10H,3,11H2,1-2H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.8271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.236 g/mol  logS: -1.62916  SlogP: 2.2005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719568  Sterimol/B1: 2.45891  Sterimol/B2: 3.24521  Sterimol/B3: 4.06086
  Sterimol/B4: 4.19291  Sterimol/L: 13.0083 
 
 Surface and Volume Properties
  Accessible surface: 384.991  Positive charged surface: 275.399  Negative charged surface: 109.591  Volume: 180.5
  Hydrophobic surface: 306.238  Hydrophilic surface: 78.753
 
 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


MMs00288642
ASINEX-ZINC03378498