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CHEMDIV-ZINC04168529

 MMsINC code: MMs00930398
Type: Neutral
Formula: C23H29NO6
SMILES:   OC1(CC(=O)C(C(OCC=C)=O)C(C1C(OCC=C)=O)c1ccc(N(C)C)cc1)C
InChI:   InChI=1/C23H29NO6/c1-6-12-29-21(26)19-17(25)14-23(3,28)20(22(27)30-13-7-2)18(19)15-8-10-16(11-9-15)24(4)5/h6-11,18-20,28H,1-2,12-14H2,3-5H3/t18-,19-,20+,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.486 g/mol  logS: -3.03042  SlogP: 2.2508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158878  Sterimol/B1: 2.69016  Sterimol/B2: 2.7593  Sterimol/B3: 5.61982
  Sterimol/B4: 9.50344  Sterimol/L: 19.0087 
 
 Surface and Volume Properties
  Accessible surface: 692.532  Positive charged surface: 495.352  Negative charged surface: 197.18  Volume: 399.5
  Hydrophobic surface: 480.417  Hydrophilic surface: 212.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.