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IBS-ZINC04027362

 MMsINC code: MMs01875270
Type: Neutral
Formula: C23H35NO3
SMILES:   O1C23C4C(CCC2(C(C2CC(=O)NC12)CC3)C)C1(C(CC(O)CC1)CC4)C
InChI:   InChI=1/C23H35NO3/c1-21-8-5-14(25)11-13(21)3-4-18-17(21)6-9-22(2)16-7-10-23(18,22)27-20-15(16)12-19(26)24-20/h13-18,20,25H,3-12H2,1-2H3,(H,24,26)/t13-,14+,15-,16+,17-,18+,20-,21-,22+,23-/m0/s1

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Potential Energy
Epot(MMFF94)=161.533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.537 g/mol  logS: -4.36648  SlogP: 3.6212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128686  Sterimol/B1: 2.10349  Sterimol/B2: 4.23485  Sterimol/B3: 5.1011
  Sterimol/B4: 5.74782  Sterimol/L: 16.4011 
 
 Surface and Volume Properties
  Accessible surface: 559.943  Positive charged surface: 407.732  Negative charged surface: 152.211  Volume: 364.875
  Hydrophobic surface: 398.275  Hydrophilic surface: 161.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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.