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NCID-ZINC05648017

 MMsINC code: MMs02482723
Type: Neutral
Formula: C21H23NO6
SMILES:   O(C)C1=CC=C2C(=CC1=O)C(NC(=O)C)CCc1c2c(O)c(OC)c(OC)c1
InChI:   InChI=1/C21H23NO6/c1-11(23)22-15-7-5-12-9-18(27-3)21(28-4)20(25)19(12)13-6-8-17(26-2)16(24)10-14(13)15/h6,8-10,15,25H,5,7H2,1-4H3,(H,22,23)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.416 g/mol  logS: -3.76606  SlogP: 2.28307  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.162531  Sterimol/B1: 2.48208  Sterimol/B2: 2.56398  Sterimol/B3: 6.23383
  Sterimol/B4: 10.0649  Sterimol/L: 14.8602 
 
 Surface and Volume Properties
  Accessible surface: 623.349  Positive charged surface: 457.66  Negative charged surface: 165.689  Volume: 355.75
  Hydrophobic surface: 483.895  Hydrophilic surface: 139.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.