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IFLAB-ZINC04305132

 MMsINC code: MMs02038190
Type: Neutral
Formula: C19H31NO2
SMILES:   O(CC(O)CN1C(CCCC1C)C)c1cc(cc(C)c1C)C
InChI:   InChI=1/C19H31NO2/c1-13-9-14(2)17(5)19(10-13)22-12-18(21)11-20-15(3)7-6-8-16(20)4/h9-10,15-16,18,21H,6-8,11-12H2,1-5H3/t15-,16-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.462 g/mol  logS: -3.64749  SlogP: 3.61446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067679  Sterimol/B1: 2.078  Sterimol/B2: 3.57951  Sterimol/B3: 4.75921
  Sterimol/B4: 7.62031  Sterimol/L: 17.1094 
 
 Surface and Volume Properties
  Accessible surface: 597.025  Positive charged surface: 428.129  Negative charged surface: 168.896  Volume: 332.5
  Hydrophobic surface: 531.841  Hydrophilic surface: 65.184
 
 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


MMs02038191
IFLAB-ZINC04305132