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CHEMBLOCK-ZINC04690288

 MMsINC code: MMs00569816
Type: Ionized
Formula: C20H28NO3+
SMILES:   OC1(CC([NH+](CC1C)C)C)C#CC(OC(=O)c1ccccc1)(C)C
InChI:   InChI=1/C20H27NO3/c1-15-14-21(5)16(2)13-20(15,23)12-11-19(3,4)24-18(22)17-9-7-6-8-10-17/h6-10,15-16,23H,13-14H2,1-5H3/p+1/t15-,16+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.448 g/mol  logS: -4.10159  SlogP: 1.29951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147896  Sterimol/B1: 1.969  Sterimol/B2: 4.2269  Sterimol/B3: 4.55083
  Sterimol/B4: 8.70616  Sterimol/L: 15.0878 
 
 Surface and Volume Properties
  Accessible surface: 615.312  Positive charged surface: 427.605  Negative charged surface: 187.708  Volume: 350.625
  Hydrophobic surface: 456.881  Hydrophilic surface: 158.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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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Parent related molecule:


MMs00569815
CHEMBLOCK-ZINC04690288