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NCID-ZINC01620128

 MMsINC code: MMs02268399
Type: Neutral
Formula: C22H25NO6
SMILES:   O1c2c(OC1)cc1c(C(=O)Cc3c(CN(CC1)C)c(OC)c(OC)cc3)c2OC
InChI:   InChI=1/C22H25NO6/c1-23-8-7-14-10-18-21(29-12-28-18)22(27-4)19(14)16(24)9-13-5-6-17(25-2)20(26-3)15(13)11-23/h5-6,10H,7-9,11-12H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=206.573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.443 g/mol  logS: -3.68072  SlogP: 3.12074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131408  Sterimol/B1: 2.32009  Sterimol/B2: 2.58941  Sterimol/B3: 5.40116
  Sterimol/B4: 7.71764  Sterimol/L: 17.9178 
 
 Surface and Volume Properties
  Accessible surface: 612.654  Positive charged surface: 504.513  Negative charged surface: 108.141  Volume: 368.25
  Hydrophobic surface: 524.524  Hydrophilic surface: 88.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02268400
NCID-ZINC01620128