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CHEMDIV-ZINC02758949

 MMsINC code: MMs00887632
Type: Neutral
Formula: C23H29NO5S
SMILES:   s1c(C)c(-c2ccc(cc2)C(C)(C)C)c(C(OCC)=O)c1NC(=O)CCCC(O)=O
InChI:   InChI=1/C23H29NO5S/c1-6-29-22(28)20-19(15-10-12-16(13-11-15)23(3,4)5)14(2)30-21(20)24-17(25)8-7-9-18(26)27/h10-13H,6-9H2,1-5H3,(H,24,25)(H,26,27)

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Potential Energy
Epot(MMFF94)=89.8682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.553 g/mol  logS: -6.98172  SlogP: 5.39112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424697  Sterimol/B1: 2.36323  Sterimol/B2: 2.50176  Sterimol/B3: 4.99682
  Sterimol/B4: 10.3814  Sterimol/L: 21.8753 
 
 Surface and Volume Properties
  Accessible surface: 752.418  Positive charged surface: 485.13  Negative charged surface: 267.288  Volume: 417.875
  Hydrophobic surface: 519.557  Hydrophilic surface: 232.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00887633
CHEMDIV-ZINC02758949