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IFLAB-ZINC04304991

 MMsINC code: MMs02038043
Type: Neutral
Formula: C18H29NO2
SMILES:   O(CC(O)CN1C(CCCC1C)C)c1cccc(C)c1C
InChI:   InChI=1/C18H29NO2/c1-13-7-5-10-18(16(13)4)21-12-17(20)11-19-14(2)8-6-9-15(19)3/h5,7,10,14-15,17,20H,6,8-9,11-12H2,1-4H3/t14-,15+,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3877 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: 0.106972  Sterimol/B1: 3.06021  Sterimol/B2: 3.29076  Sterimol/B3: 5.06107
  Sterimol/B4: 5.21767  Sterimol/L: 16.3178 
 
 Surface and Volume Properties
  Accessible surface: 567.166  Positive charged surface: 399.646  Negative charged surface: 167.52  Volume: 315.625
  Hydrophobic surface: 504.746  Hydrophilic surface: 62.42
 
 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


MMs02038044
IFLAB-ZINC04304991