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IBS-ZINC02306688

 MMsINC code: MMs01828567
Type: Neutral
Formula: C18H27NO3
SMILES:   OC(=O)C(C(CC(=O)Nc1ccccc1C)C)CCC(C)C
InChI:   InChI=1/C18H27NO3/c1-12(2)9-10-15(18(21)22)14(4)11-17(20)19-16-8-6-5-7-13(16)3/h5-8,12,14-15H,9-11H2,1-4H3,(H,19,20)(H,21,22)/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.418 g/mol  logS: -4.48676  SlogP: 4.09672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308016  Sterimol/B1: 2.27552  Sterimol/B2: 2.91524  Sterimol/B3: 3.31624
  Sterimol/B4: 7.96071  Sterimol/L: 17.1764 
 
 Surface and Volume Properties
  Accessible surface: 588.884  Positive charged surface: 389.671  Negative charged surface: 199.213  Volume: 319.5
  Hydrophobic surface: 429.299  Hydrophilic surface: 159.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01828568
IBS-ZINC02306688