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IFLAB-ZINC04304982

 MMsINC code: MMs02038038
Type: Neutral
Formula: C18H29NO2
SMILES:   O(CC(O)CN1CC(CC(C1)C)C)c1cccc(C)c1C
InChI:   InChI=1/C18H29NO2/c1-13-8-14(2)10-19(9-13)11-17(20)12-21-18-7-5-6-15(3)16(18)4/h5-7,13-14,17,20H,8-12H2,1-4H3/t13-,14-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.435 g/mol  logS: -2.92269  SlogP: 3.02104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393889  Sterimol/B1: 3.40212  Sterimol/B2: 3.59947  Sterimol/B3: 3.61415
  Sterimol/B4: 5.63073  Sterimol/L: 17.9313 
 
 Surface and Volume Properties
  Accessible surface: 586.382  Positive charged surface: 427.357  Negative charged surface: 159.025  Volume: 318.75
  Hydrophobic surface: 510.972  Hydrophilic surface: 75.41
 
 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


MMs02038039
IFLAB-ZINC04304982