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NCID-ZINC04974825

 MMsINC code: MMs02422873
Type: Neutral
Formula: C23H27NO7
SMILES:   O(C)C1=CC=C2C(=CC1=O)C(NC(=O)C)CCc1c2c(OC)c(OC)c(OC)c1CO
InChI:   InChI=1/C23H27NO7/c1-12(26)24-17-8-6-14-16(11-25)21(29-3)23(31-5)22(30-4)20(14)13-7-9-19(28-2)18(27)10-15(13)17/h7,9-10,17,25H,6,8,11H2,1-5H3,(H,24,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.469 g/mol  logS: -3.94941  SlogP: 2.34477  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.30675  Sterimol/B1: 2.48758  Sterimol/B2: 2.64406  Sterimol/B3: 7.09065
  Sterimol/B4: 9.49308  Sterimol/L: 15.353 
 
 Surface and Volume Properties
  Accessible surface: 653.2  Positive charged surface: 509.849  Negative charged surface: 143.35  Volume: 398.625
  Hydrophobic surface: 499.443  Hydrophilic surface: 153.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: no related molecules available.