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PUBCHEM-ZINC06223555

 MMsINC code: MMs03618616
Type: Neutral
Formula: C24H25NO3
SMILES:   O(CC)c1cc(ccc1)C(N1CCCC1C(O)=O)c1c2c(ccc1)cccc2
InChI:   InChI=1/C24H25NO3/c1-2-28-19-11-5-10-18(16-19)23(25-15-7-14-22(25)24(26)27)21-13-6-9-17-8-3-4-12-20(17)21/h3-6,8-13,16,22-23H,2,7,14-15H2,1H3,(H,26,27)/t22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.468 g/mol  logS: -5.82792  SlogP: 4.9724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208545  Sterimol/B1: 3.39703  Sterimol/B2: 5.71087  Sterimol/B3: 5.9915
  Sterimol/B4: 7.17921  Sterimol/L: 15.782 
 
 Surface and Volume Properties
  Accessible surface: 628.647  Positive charged surface: 418.196  Negative charged surface: 204.211  Volume: 373.125
  Hydrophobic surface: 535.606  Hydrophilic surface: 93.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03618617
PUBCHEM-ZINC06223555