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ENAMINE-ZINC06790332

 MMsINC code: MMs01699446
Type: Neutral
Formula: C21H29NO5
SMILES:   O(C)c1c(OC)c(OC)ccc1CN(CC(O)COc1ccccc1C)C
InChI:   InChI=1/C21H29NO5/c1-15-8-6-7-9-18(15)27-14-17(23)13-22(2)12-16-10-11-19(24-3)21(26-5)20(16)25-4/h6-11,17,23H,12-14H2,1-5H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.465 g/mol  logS: -3.21012  SlogP: 3.15892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498176  Sterimol/B1: 2.51512  Sterimol/B2: 2.90426  Sterimol/B3: 4.14502
  Sterimol/B4: 7.67622  Sterimol/L: 20.3265 
 
 Surface and Volume Properties
  Accessible surface: 680.076  Positive charged surface: 540.881  Negative charged surface: 139.195  Volume: 380.5
  Hydrophobic surface: 627.466  Hydrophilic surface: 52.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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


MMs01699447
ENAMINE-ZINC06790332