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PUBCHEM-ZINC05554996

 MMsINC code: MMs03305661
Type: Neutral
Formula: C24H31NO3
SMILES:   O(C(=O)C(O)(c1ccccc1)c1ccccc1)CCN(CCC)C1CCCC1
InChI:   InChI=1/C24H31NO3/c1-2-17-25(22-15-9-10-16-22)18-19-28-23(26)24(27,20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,22,27H,2,9-10,15-19H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.516 g/mol  logS: -4.71476  SlogP: 4.4318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159565  Sterimol/B1: 2.1472  Sterimol/B2: 3.6741  Sterimol/B3: 5.73051
  Sterimol/B4: 9.15352  Sterimol/L: 14.9541 
 
 Surface and Volume Properties
  Accessible surface: 695.536  Positive charged surface: 462.05  Negative charged surface: 233.486  Volume: 393.875
  Hydrophobic surface: 634.841  Hydrophilic surface: 60.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03305662
PUBCHEM-ZINC05554996