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PUBCHEM-ZINC05973327

 MMsINC code: MMs03468852
Type: Neutral
Formula: C14H21NO2
SMILES:   Oc1cc2c(cc1O)CCNC2CCCCC
InChI:   InChI=1/C14H21NO2/c1-2-3-4-5-12-11-9-14(17)13(16)8-10(11)6-7-15-12/h8-9,12,15-17H,2-7H2,1H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.9631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.327 g/mol  logS: -2.65999  SlogP: 2.96037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441911  Sterimol/B1: 2.57283  Sterimol/B2: 3.46221  Sterimol/B3: 4.40795
  Sterimol/B4: 6.05121  Sterimol/L: 15.3345 
 
 Surface and Volume Properties
  Accessible surface: 484.777  Positive charged surface: 366.087  Negative charged surface: 118.691  Volume: 245.5
  Hydrophobic surface: 349.057  Hydrophilic surface: 135.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03468853
PUBCHEM-ZINC05973327