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IBS-ZINC02209690

 MMsINC code: MMs01803650
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9851 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: 0.0873057  Sterimol/B1: 2.46497  Sterimol/B2: 3.60916  Sterimol/B3: 4.11246
  Sterimol/B4: 10.3142  Sterimol/L: 16.0383 
 
 Surface and Volume Properties
  Accessible surface: 602.357  Positive charged surface: 429.251  Negative charged surface: 173.106  Volume: 340.375
  Hydrophobic surface: 457.812  Hydrophilic surface: 144.545
 
 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.