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NCID-ZINC01685675

 MMsINC code: MMs02318824
Type: Neutral
Formula: C11H13NO
SMILES:   OC1Cc2c(cccc2)C1N1CC1
InChI:   InChI=1/C11H13NO/c13-10-7-8-3-1-2-4-9(8)11(10)12-5-6-12/h1-4,10-11,13H,5-7H2/t10-,11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.231 g/mol  logS: -1.3865  SlogP: 1.05577  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.131962  Sterimol/B1: 2.84143  Sterimol/B2: 3.51604  Sterimol/B3: 3.61717
  Sterimol/B4: 4.91438  Sterimol/L: 11.1 
 
 Surface and Volume Properties
  Accessible surface: 379.124  Positive charged surface: 231.36  Negative charged surface: 147.764  Volume: 184
  Hydrophobic surface: 325.457  Hydrophilic surface: 53.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02318825
NCID-ZINC01685675