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AURORAFEINCHEMIE-ZINC04065034

 MMsINC code: MMs00465426
Type: Neutral
Formula: C23H38N2O4
SMILES:   O1C2C(CC3C(C2)(CCCC3=C)C)C(CN2CCN(CC2)CCOCCO)C1=O
InChI:   InChI=1/C23H38N2O4/c1-17-4-3-5-23(2)15-21-18(14-20(17)23)19(22(27)29-21)16-25-8-6-24(7-9-25)10-12-28-13-11-26/h18-21,26H,1,3-16H2,2H3/t18-,19-,20+,21-,23-/m1/s1

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Potential Energy
Epot(MMFF94)=144.057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.567 g/mol  logS: -3.27286  SlogP: 1.9271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572689  Sterimol/B1: 2.23031  Sterimol/B2: 4.06521  Sterimol/B3: 5.24473
  Sterimol/B4: 5.85552  Sterimol/L: 19.9852 
 
 Surface and Volume Properties
  Accessible surface: 705.926  Positive charged surface: 576.596  Negative charged surface: 129.33  Volume: 410.5
  Hydrophobic surface: 559.247  Hydrophilic surface: 146.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00465427
AURORAFEINCHEMIE-ZINC04065034