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ASINEX-ZINC00856787

 MMsINC code: MMs00195499
Type: Neutral
Formula: C27H37NO3
SMILES:   O1CCC(CC1(C)C)(Cc1ccccc1)CCN(Cc1ccc(OC)cc1)C(=O)CC
InChI:   InChI=1/C27H37NO3/c1-5-25(29)28(20-23-11-13-24(30-4)14-12-23)17-15-27(16-18-31-26(2,3)21-27)19-22-9-7-6-8-10-22/h6-14H,5,15-21H2,1-4H3/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=200.065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.597 g/mol  logS: -5.32945  SlogP: 5.90837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184636  Sterimol/B1: 2.05201  Sterimol/B2: 2.72283  Sterimol/B3: 7.09359
  Sterimol/B4: 9.25122  Sterimol/L: 16.9949 
 
 Surface and Volume Properties
  Accessible surface: 689.583  Positive charged surface: 488.461  Negative charged surface: 201.121  Volume: 441.125
  Hydrophobic surface: 598.473  Hydrophilic surface: 91.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.