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ASINEX-ZINC00856812

 MMsINC code: MMs00195520
Type: Neutral
Formula: C27H37NO4
SMILES:   O1CCC(CC1(C)C)C(CCN(Cc1ccc(OC)cc1)C(=O)C)c1ccc(OC)cc1
InChI:   InChI=1/C27H37NO4/c1-20(29)28(19-21-6-10-24(30-4)11-7-21)16-14-26(22-8-12-25(31-5)13-9-22)23-15-17-32-27(2,3)18-23/h6-13,23,26H,14-19H2,1-5H3/t23-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.596 g/mol  logS: -4.86461  SlogP: 5.6978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109497  Sterimol/B1: 2.822  Sterimol/B2: 6.18689  Sterimol/B3: 6.33069
  Sterimol/B4: 8.8276  Sterimol/L: 18.4964 
 
 Surface and Volume Properties
  Accessible surface: 745.955  Positive charged surface: 551.36  Negative charged surface: 194.595  Volume: 459
  Hydrophobic surface: 645.973  Hydrophilic surface: 99.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.