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IBS-ZINC02209691

 MMsINC code: MMs01803651
Type: Neutral
Formula: C19H31NO2
SMILES:   O(C(C)C)c1ccc(cc1)C(C(C)C)CC(=O)N(CC)CC
InChI:   InChI=1/C19H31NO2/c1-7-20(8-2)19(21)13-18(14(3)4)16-9-11-17(12-10-16)22-15(5)6/h9-12,14-15,18H,7-8,13H2,1-6H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.462 g/mol  logS: -4.27329  SlogP: 4.4719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1533  Sterimol/B1: 2.19872  Sterimol/B2: 2.45918  Sterimol/B3: 6.56246
  Sterimol/B4: 9.25981  Sterimol/L: 14.2365 
 
 Surface and Volume Properties
  Accessible surface: 603.463  Positive charged surface: 434.018  Negative charged surface: 169.445  Volume: 340.875
  Hydrophobic surface: 463.095  Hydrophilic surface: 140.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.