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CHEMDIV-ZINC01746843

 MMsINC code: MMs00867607
Type: Neutral
Formula: C33H37NO3
SMILES:   O(CC(=O)NC(c1c2c(ccc1O)cccc2)c1ccccc1)c1ccc(cc1)C(CC(C)(C)C)
(C)C
InChI:   InChI=1/C33H37NO3/c1-32(2,3)22-33(4,5)25-16-18-26(19-17-25)37-21-29(36)34-31(24-12-7-6-8-13-24)30-27-14-10-9-11-23(27)15-20-28(30)35/h6-20,31,35H,21-22H2,1-5H3,(H,34,36)/t31-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=268.575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.663 g/mol  logS: -10.74  SlogP: 7.6393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709176  Sterimol/B1: 3.3063  Sterimol/B2: 4.68499  Sterimol/B3: 5.04886
  Sterimol/B4: 8.54734  Sterimol/L: 21.3515 
 
 Surface and Volume Properties
  Accessible surface: 821.38  Positive charged surface: 482.574  Negative charged surface: 329.861  Volume: 503.75
  Hydrophobic surface: 683.383  Hydrophilic surface: 137.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.