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NCID-ZINC01596664

 MMsINC code: MMs02250620
Type: Neutral
Formula: C11H15NO2
SMILES:   OC1Cc2c(cccc2)C1NCCO
InChI:   InChI=1/C11H15NO2/c13-6-5-12-11-9-4-2-1-3-8(9)7-10(11)14/h1-4,10-14H,5-7H2/t10-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.246 g/mol  logS: -0.90417  SlogP: 0.32207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755437  Sterimol/B1: 2.5226  Sterimol/B2: 3.14063  Sterimol/B3: 3.16715
  Sterimol/B4: 7.23039  Sterimol/L: 12.081 
 
 Surface and Volume Properties
  Accessible surface: 411.533  Positive charged surface: 286.323  Negative charged surface: 125.21  Volume: 194.5
  Hydrophobic surface: 297.337  Hydrophilic surface: 114.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02250621
NCID-ZINC01596664