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ASINEX-ZINC06678410

 MMsINC code: MMs00442602
Type: Neutral
Formula: C10H13NO
SMILES:   O1c2c(CC1C)cc(cc2)CN
InChI:   InChI=1/C10H13NO/c1-7-4-9-5-8(6-11)2-3-10(9)12-7/h2-3,5,7H,4,6,11H2,1H3/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.0124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.22 g/mol  logS: -1.61126  SlogP: 1.73507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595893  Sterimol/B1: 2.54477  Sterimol/B2: 3.307  Sterimol/B3: 3.36017
  Sterimol/B4: 4.50795  Sterimol/L: 12.313 
 
 Surface and Volume Properties
  Accessible surface: 377.41  Positive charged surface: 270.718  Negative charged surface: 106.692  Volume: 172.125
  Hydrophobic surface: 268.695  Hydrophilic surface: 108.715
 
 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


MMs00442603
ASINEX-ZINC06678410