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APOLLO-ZINC00153926

 MMsINC code: MMs00044149
Type: Neutral
Formula: C10H15NO
SMILES:   O(C(C)C)c1ccc(cc1)CN
InChI:   InChI=1/C10H15NO/c1-8(2)12-10-5-3-9(7-11)4-6-10/h3-6,8H,7,11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.1678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.236 g/mol  logS: -1.7546  SlogP: 2.1989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800917  Sterimol/B1: 2.2109  Sterimol/B2: 2.52797  Sterimol/B3: 4.2354
  Sterimol/B4: 5.09393  Sterimol/L: 12.6924 
 
 Surface and Volume Properties
  Accessible surface: 390.852  Positive charged surface: 275.345  Negative charged surface: 115.508  Volume: 181.125
  Hydrophobic surface: 271.298  Hydrophilic surface: 119.554
 
 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


MMs00044150
APOLLO-ZINC00153926