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PUBCHEM-ZINC03744392

 MMsINC code: MMs03067815
Type: Neutral
Formula: C24H25NO3
SMILES:   O(CC)c1ccccc1C(N1CCCC1C(O)=O)c1c2c(ccc1)cccc2
InChI:   InChI=1/C24H25NO3/c1-2-28-22-15-6-5-12-20(22)23(25-16-8-14-21(25)24(26)27)19-13-7-10-17-9-3-4-11-18(17)19/h3-7,9-13,15,21,23H,2,8,14,16H2,1H3,(H,26,27)/t21-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.396 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: 0.384785  Sterimol/B1: 2.79119  Sterimol/B2: 5.30153  Sterimol/B3: 5.45791
  Sterimol/B4: 7.82506  Sterimol/L: 13.6748 
 
 Surface and Volume Properties
  Accessible surface: 604.251  Positive charged surface: 368.47  Negative charged surface: 226.174  Volume: 367
  Hydrophobic surface: 518.837  Hydrophilic surface: 85.414
 
 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: no related molecules available.