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AURORAFEINCHEMIE-ZINC04073221

 MMsINC code: MMs00466271
Type: Neutral
Formula: C19H27NO3
SMILES:   O(C)c1ccc(cc1)C1N(CCC2(O)C1CCCC2)C(=O)CC
InChI:   InChI=1/C19H27NO3/c1-3-17(21)20-13-12-19(22)11-5-4-6-16(19)18(20)14-7-9-15(23-2)10-8-14/h7-10,16,18,22H,3-6,11-13H2,1-2H3/t16-,18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.3638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.429 g/mol  logS: -3.1783  SlogP: 3.3954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179387  Sterimol/B1: 2.25286  Sterimol/B2: 3.30035  Sterimol/B3: 4.44859
  Sterimol/B4: 9.80644  Sterimol/L: 14.376 
 
 Surface and Volume Properties
  Accessible surface: 543.756  Positive charged surface: 409.549  Negative charged surface: 134.207  Volume: 319.125
  Hydrophobic surface: 469.951  Hydrophilic surface: 73.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.