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CHEMBRIDGE-ZINC04195214

 MMsINC code: MMs00765606
Type: Neutral
Formula: C18H29NO2
SMILES:   O(CC(O)CN1C(CCCC1C)C)c1cc(ccc1C)C
InChI:   InChI=1/C18H29NO2/c1-13-8-9-14(2)18(10-13)21-12-17(20)11-19-15(3)6-5-7-16(19)4/h8-10,15-17,20H,5-7,11-12H2,1-4H3/t15-,16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.435 g/mol  logS: -3.17357  SlogP: 3.30604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0804329  Sterimol/B1: 2.07085  Sterimol/B2: 3.59587  Sterimol/B3: 4.66297
  Sterimol/B4: 7.52353  Sterimol/L: 16.3556 
 
 Surface and Volume Properties
  Accessible surface: 581.438  Positive charged surface: 404.283  Negative charged surface: 177.155  Volume: 317
  Hydrophobic surface: 505.405  Hydrophilic surface: 76.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00765607
CHEMBRIDGE-ZINC04195214