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IBS-ZINC04844256

 MMsINC code: MMs01901123
Type: Neutral
Formula: C18H29NO2
SMILES:   O(CCC(C)C)c1ccc(cc1)C(=O)CCN(CC)CC
InChI:   InChI=1/C18H29NO2/c1-5-19(6-2)13-11-18(20)16-7-9-17(10-8-16)21-14-12-15(3)4/h7-10,15H,5-6,11-14H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.435 g/mol  logS: -3.73382  SlogP: 4.0261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316195  Sterimol/B1: 2.32361  Sterimol/B2: 4.47718  Sterimol/B3: 4.90479
  Sterimol/B4: 5.82045  Sterimol/L: 18.956 
 
 Surface and Volume Properties
  Accessible surface: 621.183  Positive charged surface: 437.865  Negative charged surface: 183.318  Volume: 324.375
  Hydrophobic surface: 495.605  Hydrophilic surface: 125.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01901124
IBS-ZINC04844256