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PUBCHEM-ZINC02545939

 MMsINC code: MMs02898624
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)=86.9938 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: 0.0509163  Sterimol/B1: 2.4268  Sterimol/B2: 3.41246  Sterimol/B3: 4.72235
  Sterimol/B4: 8.509  Sterimol/L: 20.3619 
 
 Surface and Volume Properties
  Accessible surface: 727.83  Positive charged surface: 449.064  Negative charged surface: 278.766  Volume: 407
  Hydrophobic surface: 517.051  Hydrophilic surface: 210.779
 
 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


MMs02898625
PUBCHEM-ZINC02545939