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APOLLO-ZINC00153925

 MMsINC code: MMs00044147
Type: Neutral
Formula: C10H15NO
SMILES:   O(C(C)C)c1cc(ccc1)CN
InChI:   InChI=1/C10H15NO/c1-8(2)12-10-5-3-4-9(6-10)7-11/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)=36.7755 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: 0.12046  Sterimol/B1: 2.49307  Sterimol/B2: 3.80021  Sterimol/B3: 4.15836
  Sterimol/B4: 4.96471  Sterimol/L: 10.7648 
 
 Surface and Volume Properties
  Accessible surface: 396.509  Positive charged surface: 277.065  Negative charged surface: 119.444  Volume: 181.5
  Hydrophobic surface: 277.156  Hydrophilic surface: 119.353
 
 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


MMs00044148
APOLLO-ZINC00153925