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ASINEX-ZINC04992600

 MMsINC code: MMs00424690
Type: Neutral
Formula: C18H23NO3
SMILES:   OC(=O)C1CC(C)=C(CC1C(=O)NCCc1ccccc1)C
InChI:   InChI=1/C18H23NO3/c1-12-10-15(16(18(21)22)11-13(12)2)17(20)19-9-8-14-6-4-3-5-7-14/h3-7,15-16H,8-11H2,1-2H3,(H,19,20)(H,21,22)/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.386 g/mol  logS: -2.18058  SlogP: 2.79247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423614  Sterimol/B1: 2.18226  Sterimol/B2: 3.37745  Sterimol/B3: 3.46228
  Sterimol/B4: 8.64876  Sterimol/L: 17.5007 
 
 Surface and Volume Properties
  Accessible surface: 571.058  Positive charged surface: 376.544  Negative charged surface: 194.514  Volume: 307
  Hydrophobic surface: 459.327  Hydrophilic surface: 111.731
 
 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


MMs00424691
ASINEX-ZINC04992600