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ENAMINE-ZINC06082943

 MMsINC code: MMs01653248
Type: Neutral
Formula: C23H31ClNO3+
SMILES:   Clc1ccccc1COCC(O)C[NH+](Cc1ccccc1O)C1CCCCC1
InChI:   InChI=1/C23H30ClNO3/c24-22-12-6-4-9-19(22)16-28-17-21(26)15-25(20-10-2-1-3-11-20)14-18-8-5-7-13-23(18)27/h4-9,12-13,20-21,26-27H,1-3,10-11,14-17H2/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.958 g/mol  logS: -4.78342  SlogP: 3.8737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123518  Sterimol/B1: 2.12747  Sterimol/B2: 2.68909  Sterimol/B3: 5.79539
  Sterimol/B4: 9.23871  Sterimol/L: 18.8884 
 
 Surface and Volume Properties
  Accessible surface: 707.598  Positive charged surface: 462.709  Negative charged surface: 244.889  Volume: 407.625
  Hydrophobic surface: 634.108  Hydrophilic surface: 73.49
 
 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


MMs01653249
ENAMINE-ZINC06082943