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IBS-ZINC06623743

 MMsINC code: MMs01957621
Type: Neutral
Formula: C21H33NO4
SMILES:   O1C2C(CC3C(C2)(CCCC23OC2)C)C(CN2CCCCC2CO)C1=O
InChI:   InChI=1/C21H33NO4/c1-20-6-4-7-21(13-25-21)18(20)9-15-16(19(24)26-17(15)10-20)11-22-8-3-2-5-14(22)12-23/h14-18,23H,2-13H2,1H3/t14-,15-,16-,17-,18-,20-,21-/m1/s1

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Potential Energy
Epot(MMFF94)=107.354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.498 g/mol  logS: -3.0092  SlogP: 2.3602  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0721585  Sterimol/B1: 2.30718  Sterimol/B2: 4.12312  Sterimol/B3: 4.9306
  Sterimol/B4: 5.68428  Sterimol/L: 16.2674 
 
 Surface and Volume Properties
  Accessible surface: 585.579  Positive charged surface: 447.538  Negative charged surface: 138.041  Volume: 358
  Hydrophobic surface: 480.261  Hydrophilic surface: 105.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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


MMs01957622
IBS-ZINC06623743