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PUBCHEM-ZINC06882761

 MMsINC code: MMs03886732
Type: Neutral
Formula: C23H29NO6
SMILES:   O(Cc1ccccc1)c1ccc(cc1)CC(NC(OC(C)(C)C)=O)C(O)CC(O)=O
InChI:   InChI=1/C23H29NO6/c1-23(2,3)30-22(28)24-19(20(25)14-21(26)27)13-16-9-11-18(12-10-16)29-15-17-7-5-4-6-8-17/h4-12,19-20,25H,13-15H2,1-3H3,(H,24,28)(H,26,27)/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.486 g/mol  logS: -4.14443  SlogP: 3.80337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523563  Sterimol/B1: 2.60538  Sterimol/B2: 3.33822  Sterimol/B3: 4.59562
  Sterimol/B4: 8.48261  Sterimol/L: 20.3386 
 
 Surface and Volume Properties
  Accessible surface: 729.823  Positive charged surface: 451.498  Negative charged surface: 278.325  Volume: 405
  Hydrophobic surface: 521.808  Hydrophilic surface: 208.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03886733
PUBCHEM-ZINC06882761