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PUBCHEM-ZINC04577103

 MMsINC code: MMs03137063
Type: Neutral
Formula: C31H41NO4
SMILES:   O(CCOCCNC(=O)c1ccc2c(cccc2)c1O)c1ccc(cc1CCCCC)CCCCC
InChI:   InChI=1/C31H41NO4/c1-3-5-7-11-24-15-18-29(26(23-24)13-8-6-4-2)36-22-21-35-20-19-32-31(34)28-17-16-25-12-9-10-14-27(25)30(28)33/h9-10,12,14-18,23,33H,3-8,11,13,19-22H2,1-2H3,(H,32,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.672 g/mol  logS: -9.79045  SlogP: 6.83614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107061  Sterimol/B1: 2.34325  Sterimol/B2: 3.49404  Sterimol/B3: 6.13752
  Sterimol/B4: 15.601  Sterimol/L: 19.7129 
 
 Surface and Volume Properties
  Accessible surface: 941.959  Positive charged surface: 667.5  Negative charged surface: 265.38  Volume: 519.75
  Hydrophobic surface: 822.138  Hydrophilic surface: 119.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.