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CHEMDIV-ZINC03904883

 MMsINC code: MMs00918791
Type: Neutral
Formula: C18H27NO2
SMILES:   O(C(=O)c1cc(ccc1)C)C(CN1C(CCCC1C)C)C
InChI:   InChI=1/C18H27NO2/c1-13-7-5-10-17(11-13)18(20)21-16(4)12-19-14(2)8-6-9-15(19)3/h5,7,10-11,14-16H,6,8-9,12H2,1-4H3/t14-,15+,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.419 g/mol  logS: -3.8742  SlogP: 3.80322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225976  Sterimol/B1: 2.44387  Sterimol/B2: 5.05318  Sterimol/B3: 5.38399
  Sterimol/B4: 5.91793  Sterimol/L: 14.3707 
 
 Surface and Volume Properties
  Accessible surface: 537.082  Positive charged surface: 361.738  Negative charged surface: 175.344  Volume: 312.375
  Hydrophobic surface: 462.091  Hydrophilic surface: 74.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00918792
CHEMDIV-ZINC03904883