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NCID-ZINC05053056

 MMsINC code: MMs02434369
Type: Neutral
Formula: C21H25NO5
SMILES:   O(C)c1c(OC)c2CCNC3Cc4cc(OC)c(OC)cc4-c(c23)c1OC
InChI:   InChI=1/C21H25NO5/c1-23-15-9-11-8-14-17-12(6-7-22-14)19(25-3)21(27-5)20(26-4)18(17)13(11)10-16(15)24-2/h9-10,14,22H,6-8H2,1-5H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.433 g/mol  logS: -4.1714  SlogP: 3.23494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802053  Sterimol/B1: 3.38414  Sterimol/B2: 3.48193  Sterimol/B3: 4.24189
  Sterimol/B4: 7.35335  Sterimol/L: 16.0715 
 
 Surface and Volume Properties
  Accessible surface: 604.894  Positive charged surface: 532.123  Negative charged surface: 66.2923  Volume: 354
  Hydrophobic surface: 555.832  Hydrophilic surface: 49.062
 
 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


MMs02434370
NCID-ZINC05053056