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PUBCHEM-ZINC03760808

 MMsINC code: MMs03073325
Type: Neutral
Formula: C27H29NO3
SMILES:   O(Cc1ccccc1)c1cc(ccc1)C(N1CCC(CC1)C(O)=O)c1ccccc1C
InChI:   InChI=1/C27H29NO3/c1-20-8-5-6-13-25(20)26(28-16-14-22(15-17-28)27(29)30)23-11-7-12-24(18-23)31-19-21-9-3-2-4-10-21/h2-13,18,22,26H,14-17,19H2,1H3,(H,29,30)/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.533 g/mol  logS: -5.62113  SlogP: 5.82192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866295  Sterimol/B1: 2.21383  Sterimol/B2: 4.37484  Sterimol/B3: 6.68676
  Sterimol/B4: 8.2958  Sterimol/L: 19.676 
 
 Surface and Volume Properties
  Accessible surface: 716.081  Positive charged surface: 440.728  Negative charged surface: 275.353  Volume: 421.875
  Hydrophobic surface: 617.071  Hydrophilic surface: 99.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.