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NCID-ZINC05607720

 MMsINC code: MMs02480121
Type: Neutral
Formula: C23H31NO7
SMILES:   O(C)c1c(OC)cc(cc1OC)C(OCCCCNC(C(O)c1ccc(O)cc1)C)=O
InChI:   InChI=1/C23H31NO7/c1-15(21(26)16-7-9-18(25)10-8-16)24-11-5-6-12-31-23(27)17-13-19(28-2)22(30-4)20(14-17)29-3/h7-10,13-15,21,24-26H,5-6,11-12H2,1-4H3/t15-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.501 g/mol  logS: -3.61885  SlogP: 3.1622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643684  Sterimol/B1: 2.30602  Sterimol/B2: 2.49042  Sterimol/B3: 6.53016
  Sterimol/B4: 8.13191  Sterimol/L: 20.5291 
 
 Surface and Volume Properties
  Accessible surface: 788.612  Positive charged surface: 599.357  Negative charged surface: 189.255  Volume: 422.25
  Hydrophobic surface: 619.363  Hydrophilic surface: 169.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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


MMs02480122
NCID-ZINC05607720