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AURORAFEINCHEMIE-ZINC03851758

 MMsINC code: MMs00457436
Type: Neutral
Formula: C23H33NO3
SMILES:   O(C(=O)NC1CC(CCC1=O)c1ccccc1)C1CC(CCC1C(C)C)C
InChI:   InChI=1/C23H33NO3/c1-15(2)19-11-9-16(3)13-22(19)27-23(26)24-20-14-18(10-12-21(20)25)17-7-5-4-6-8-17/h4-8,15-16,18-20,22H,9-14H2,1-3H3,(H,24,26)/t16-,18-,19+,20-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.521 g/mol  logS: -5.52808  SlogP: 5.0788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830905  Sterimol/B1: 2.19193  Sterimol/B2: 3.08637  Sterimol/B3: 5.30103
  Sterimol/B4: 9.08764  Sterimol/L: 17.3778 
 
 Surface and Volume Properties
  Accessible surface: 672.933  Positive charged surface: 464.534  Negative charged surface: 208.399  Volume: 386.875
  Hydrophobic surface: 552.023  Hydrophilic surface: 120.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.