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NCID-ZINC05520549

 MMsINC code: MMs02470333
Type: Neutral
Formula: C11H15NO
SMILES:   OC1CCc2c(cccc2)C1NC
InChI:   InChI=1/C11H15NO/c1-12-11-9-5-3-2-4-8(9)6-7-10(11)13/h2-5,10-13H,6-7H2,1H3/t10-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.247 g/mol  logS: -1.30848  SlogP: 1.34967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113354  Sterimol/B1: 3.18102  Sterimol/B2: 3.27734  Sterimol/B3: 3.29439
  Sterimol/B4: 6.04596  Sterimol/L: 10.8339 
 
 Surface and Volume Properties
  Accessible surface: 378.712  Positive charged surface: 275.209  Negative charged surface: 103.503  Volume: 189.25
  Hydrophobic surface: 326.434  Hydrophilic surface: 52.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02470334
NCID-ZINC05520549