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ENAMINE-ZINC06082962

 MMsINC code: MMs01653266
Type: Neutral
Formula: C24H34NO3+
SMILES:   O(CC(O)C[NH+](Cc1ccccc1O)C1CCCCC1)c1c(cccc1C)C
InChI:   InChI=1/C24H33NO3/c1-18-9-8-10-19(2)24(18)28-17-22(26)16-25(21-12-4-3-5-13-21)15-20-11-6-7-14-23(20)27/h6-11,14,21-22,26-27H,3-5,12-13,15-17H2,1-2H3/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.54 g/mol  logS: -4.30425  SlogP: 3.43294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.098891  Sterimol/B1: 3.66801  Sterimol/B2: 3.95555  Sterimol/B3: 4.80164
  Sterimol/B4: 7.09526  Sterimol/L: 18.1413 
 
 Surface and Volume Properties
  Accessible surface: 687.324  Positive charged surface: 482.23  Negative charged surface: 205.094  Volume: 410.25
  Hydrophobic surface: 632.96  Hydrophilic surface: 54.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs01653267
ENAMINE-ZINC06082962