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ANALYTICONDISCOVERY-ZINC04236705

 MMsINC code: MMs00032576
Type: Neutral
Formula: C25H44N2O5
SMILES:   O(C(=O)NCCC)C1CCC2(C(CCC(O)C2CC(=O)N2CCC(CC2)C)C1(CO)C)C
InChI:   InChI=1/C25H44N2O5/c1-5-12-26-23(31)32-21-8-11-24(3)18(15-22(30)27-13-9-17(2)10-14-27)19(29)6-7-20(24)25(21,4)16-28/h17-21,28-29H,5-16H2,1-4H3,(H,26,31)/t18-,19-,20+,21-,24+,25+/m1/s1

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Potential Energy
Epot(MMFF94)=168.669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.636 g/mol  logS: -3.30877  SlogP: 3.3256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581434  Sterimol/B1: 2.48207  Sterimol/B2: 3.43023  Sterimol/B3: 4.92209
  Sterimol/B4: 8.57631  Sterimol/L: 22.5213 
 
 Surface and Volume Properties
  Accessible surface: 748.694  Positive charged surface: 591.884  Negative charged surface: 156.811  Volume: 453.375
  Hydrophobic surface: 540.797  Hydrophilic surface: 207.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.