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PUBCHEM-ZINC00276792

 MMsINC code: MMs02649005
Type: Neutral
Formula: C18H23NO
SMILES:   OC(C(N1CCCCC1)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C18H23NO/c1-14(19-11-5-2-6-12-19)18(20)17-10-9-15-7-3-4-8-16(15)13-17/h3-4,7-10,13-14,18,20H,2,5-6,11-12H2,1H3/t14-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.388 g/mol  logS: -4.01303  SlogP: 3.8431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186644  Sterimol/B1: 2.58703  Sterimol/B2: 3.04364  Sterimol/B3: 4.6493
  Sterimol/B4: 7.31713  Sterimol/L: 12.7348 
 
 Surface and Volume Properties
  Accessible surface: 488.577  Positive charged surface: 319.793  Negative charged surface: 159.19  Volume: 285.75
  Hydrophobic surface: 433.694  Hydrophilic surface: 54.883
 
 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


MMs02649006
PUBCHEM-ZINC00276792