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COMGENEX-ZINC06773496

 MMsINC code: MMs01205412
Type: Neutral
Formula: C22H31NO5
SMILES:   O(CC=C)C1CC(OCc2cc(ccc2)C)(CC(O)C1O)C(=O)NCC1CC1
InChI:   InChI=1/C22H31NO5/c1-3-9-27-19-12-22(11-18(24)20(19)25,21(26)23-13-16-7-8-16)28-14-17-6-4-5-15(2)10-17/h3-6,10,16,18-20,24-25H,1,7-9,11-14H2,2H3,(H,23,26)/t18-,19+,20-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.492 g/mol  logS: -3.56245  SlogP: 2.12982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159011  Sterimol/B1: 3.38417  Sterimol/B2: 6.02878  Sterimol/B3: 6.09475
  Sterimol/B4: 6.90165  Sterimol/L: 16.611 
 
 Surface and Volume Properties
  Accessible surface: 694.735  Positive charged surface: 452.798  Negative charged surface: 241.937  Volume: 393
  Hydrophobic surface: 482.848  Hydrophilic surface: 211.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.