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NCID-ZINC04723030

 MMsINC code: MMs02398015
Type: Neutral
Formula: C12H17NO2
SMILES:   OC1Cc2c(cccc2)C1NCC(O)C
InChI:   InChI=1/C12H17NO2/c1-8(14)7-13-12-10-5-3-2-4-9(10)6-11(12)15/h2-5,8,11-15H,6-7H2,1H3/t8-,11-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.273 g/mol  logS: -1.23138  SlogP: 0.71057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072702  Sterimol/B1: 2.91468  Sterimol/B2: 3.12712  Sterimol/B3: 4.1562
  Sterimol/B4: 5.53673  Sterimol/L: 12.6481 
 
 Surface and Volume Properties
  Accessible surface: 436.331  Positive charged surface: 297.585  Negative charged surface: 138.746  Volume: 213.125
  Hydrophobic surface: 315.839  Hydrophilic surface: 120.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02398016
NCID-ZINC04723030