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NCID-ZINC01596008

 MMsINC code: MMs02250170
Type: Ionized
Formula: C20H21O6-
SMILES:   O(C)c1c2c(c3c(c1)C(CC(O)=O)C(CC3)(C(=O)[O-])C)c(OC)ccc2
InChI:   InChI=1/C20H22O6/c1-20(19(23)24)8-7-11-13(14(20)10-17(21)22)9-16(26-3)12-5-4-6-15(25-2)18(11)12/h4-6,9,14H,7-8,10H2,1-3H3,(H,21,22)(H,23,24)/p-1/t14-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.9717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.382 g/mol  logS: -4.0645  SlogP: 2.11767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1321  Sterimol/B1: 2.79074  Sterimol/B2: 3.69746  Sterimol/B3: 5.12694
  Sterimol/B4: 8.77954  Sterimol/L: 13.0258 
 
 Surface and Volume Properties
  Accessible surface: 553.042  Positive charged surface: 364.626  Negative charged surface: 178.694  Volume: 331.375
  Hydrophobic surface: 397.205  Hydrophilic surface: 155.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs02250169
NCID-ZINC01596008