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ENAMINE-ZINC06458286

 MMsINC code: MMs01663515
Type: Neutral
Formula: C23H31NO5
SMILES:   O1CCCC1CN(Cc1ccccc1O)CC(O)COCc1ccccc1OC
InChI:   InChI=1/C23H31NO5/c1-27-23-11-5-3-8-19(23)16-28-17-20(25)14-24(15-21-9-6-12-29-21)13-18-7-2-4-10-22(18)26/h2-5,7-8,10-11,20-21,25-26H,6,9,12-17H2,1H3/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.503 g/mol  logS: -3.34778  SlogP: 3.4923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744577  Sterimol/B1: 2.48009  Sterimol/B2: 5.60819  Sterimol/B3: 6.43876
  Sterimol/B4: 6.4623  Sterimol/L: 18.9668 
 
 Surface and Volume Properties
  Accessible surface: 710.993  Positive charged surface: 529.317  Negative charged surface: 181.676  Volume: 403.375
  Hydrophobic surface: 630.756  Hydrophilic surface: 80.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01663516
ENAMINE-ZINC06458286