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CHEMDIV-ZINC03634575

 MMsINC code: MMs00912478
Type: Neutral
Formula: C20H27NO3
SMILES:   OC(=O)C1CC(C)=C(CC1C(=O)NCCCCc1ccccc1)C
InChI:   InChI=1/C20H27NO3/c1-14-12-17(18(20(23)24)13-15(14)2)19(22)21-11-7-6-10-16-8-4-3-5-9-16/h3-5,8-9,17-18H,6-7,10-13H2,1-2H3,(H,21,22)(H,23,24)/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.44 g/mol  logS: -2.89757  SlogP: 3.57267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781633  Sterimol/B1: 2.15725  Sterimol/B2: 3.36957  Sterimol/B3: 4.57885
  Sterimol/B4: 8.20639  Sterimol/L: 18.0951 
 
 Surface and Volume Properties
  Accessible surface: 623.181  Positive charged surface: 430.891  Negative charged surface: 192.29  Volume: 340.625
  Hydrophobic surface: 522.384  Hydrophilic surface: 100.797
 
 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


MMs00912479
CHEMDIV-ZINC03634575