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AURORAFEINCHEMIE-ZINC02155620

 MMsINC code: MMs00451818
Type: Ionized
Formula: C27H30NO2+
SMILES:   OC(CC#CC[NH+](C(C(O)c1ccccc1)C)C)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C27H29NO2/c1-22(26(29)23-14-6-3-7-15-23)28(2)21-13-12-20-27(30,24-16-8-4-9-17-24)25-18-10-5-11-19-25/h3-11,14-19,22,26,29-30H,20-21H2,1-2H3/p+1/t22-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.542 g/mol  logS: -5.50003  SlogP: 3.35981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691492  Sterimol/B1: 3.72401  Sterimol/B2: 4.18498  Sterimol/B3: 4.32746
  Sterimol/B4: 6.92166  Sterimol/L: 20.4402 
 
 Surface and Volume Properties
  Accessible surface: 726.552  Positive charged surface: 456.716  Negative charged surface: 269.836  Volume: 434.625
  Hydrophobic surface: 608.184  Hydrophilic surface: 118.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00451817
AURORAFEINCHEMIE-ZINC02155620