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NCID-ZINC05812534

 MMsINC code: MMs02501637
Type: Neutral
Formula: C23H33NO5
SMILES:   OC1(CCC2C3C(C4(C(=CC(=O)C=C4)CC3)C)C(O)CC12C)C(O)C(=O)NCC
InChI:   InChI=1/C23H33NO5/c1-4-24-20(28)19(27)23(29)10-8-16-15-6-5-13-11-14(25)7-9-21(13,2)18(15)17(26)12-22(16,23)3/h7,9,11,15-19,26-27,29H,4-6,8,10,12H2,1-3H3,(H,24,28)/t15-,16+,17-,18-,19-,21-,22-,23+/m0/s1

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Potential Energy
Epot(MMFF94)=178.998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.519 g/mol  logS: -3.52533  SlogP: 1.4932  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.168143  Sterimol/B1: 4.0212  Sterimol/B2: 4.55263  Sterimol/B3: 5.31368
  Sterimol/B4: 5.50105  Sterimol/L: 16.1048 
 
 Surface and Volume Properties
  Accessible surface: 592.299  Positive charged surface: 409.689  Negative charged surface: 182.61  Volume: 386
  Hydrophobic surface: 379.003  Hydrophilic surface: 213.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.