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VITASM-ZINC04602449

 MMsINC code: MMs03953861
Type: Ionized
Formula: C27H32NO3+
SMILES:   O(C)c1cc(OC)ccc1C[NH+]1CCC(CC1)C(O)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C27H31NO3/c1-30-25-14-13-21(26(19-25)31-2)20-28-17-15-24(16-18-28)27(29,22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-14,19,24,29H,15-18,20H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.4347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.557 g/mol  logS: -5.29467  SlogP: 4.0127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127745  Sterimol/B1: 2.32854  Sterimol/B2: 4.88848  Sterimol/B3: 6.73187
  Sterimol/B4: 7.23261  Sterimol/L: 18.5028 
 
 Surface and Volume Properties
  Accessible surface: 732.809  Positive charged surface: 535.98  Negative charged surface: 196.829  Volume: 438.5
  Hydrophobic surface: 685.364  Hydrophilic surface: 47.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03953860
VITASM-ZINC04602449