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ENAMINE-ZINC05200117

 MMsINC code: MMs01595931
Type: Neutral
Formula: C24H25NO5
SMILES:   o1c2c(cccc2)c(COC)c1C(OC(C(=O)NC1CCCc2c1cccc2)C)=O
InChI:   InChI=1/C24H25NO5/c1-15(23(26)25-20-12-7-9-16-8-3-4-10-17(16)20)29-24(27)22-19(14-28-2)18-11-5-6-13-21(18)30-22/h3-6,8,10-11,13,15,20H,7,9,12,14H2,1-2H3,(H,25,26)/t15-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.0814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.466 g/mol  logS: -6.6496  SlogP: 4.68017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129112  Sterimol/B1: 1.969  Sterimol/B2: 5.32652  Sterimol/B3: 6.0101
  Sterimol/B4: 9.02742  Sterimol/L: 18.791 
 
 Surface and Volume Properties
  Accessible surface: 714.014  Positive charged surface: 469.139  Negative charged surface: 239.666  Volume: 393.5
  Hydrophobic surface: 615.196  Hydrophilic surface: 98.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.