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NCID-ZINC05492742

 MMsINC code: MMs02466174
Type: Ionized
Formula: C29H29NO7
SMILES:   O1C(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C([O-])C1[n+]1cc(cc(c1)
CCC)C(=O)C
InChI:   InChI=1/C29H29NO7/c1-3-10-20-15-23(19(2)31)17-30(16-20)27-25(32)26(37-29(34)22-13-8-5-9-14-22)24(36-27)18-35-28(33)21-11-6-4-7-12-21/h4-9,11-17,24-27H,3,10,18H2,1-2H3/t24-,25+,26+,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 503.551 g/mol  logS: -5.89287  SlogP: 4.00377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187646  Sterimol/B1: 2.46961  Sterimol/B2: 5.40459  Sterimol/B3: 5.44092
  Sterimol/B4: 12.1861  Sterimol/L: 19.1261 
 
 Surface and Volume Properties
  Accessible surface: 804.347  Positive charged surface: 480.374  Negative charged surface: 323.973  Volume: 484.375
  Hydrophobic surface: 646.062  Hydrophilic surface: 158.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 1  Basic groups: 1
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02466173
NCID-ZINC05492742