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PUBCHEM-ZINC03701284

 MMsINC code: MMs03048715
Type: Neutral
Formula: C27H31NO3
SMILES:   O(Cc1ccccc1)c1cc2c(cc1OC)CCNC2c1ccc(OCCCC)cc1
InChI:   InChI=1/C27H31NO3/c1-3-4-16-30-23-12-10-21(11-13-23)27-24-18-26(31-19-20-8-6-5-7-9-20)25(29-2)17-22(24)14-15-28-27/h5-13,17-18,27-28H,3-4,14-16,19H2,1-2H3/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.549 g/mol  logS: -6.04039  SlogP: 6.05007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122054  Sterimol/B1: 3.60572  Sterimol/B2: 5.79744  Sterimol/B3: 7.97989
  Sterimol/B4: 8.22927  Sterimol/L: 18.115 
 
 Surface and Volume Properties
  Accessible surface: 761.697  Positive charged surface: 541.561  Negative charged surface: 220.135  Volume: 429.25
  Hydrophobic surface: 702.992  Hydrophilic surface: 58.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03048716
PUBCHEM-ZINC03701284