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ENAMINE-ZINC02625105

 MMsINC code: MMs01258159
Type: Neutral
Formula: C25H29NO4
SMILES:   o1cccc1CNC(=O)COC(=O)C12CC3(CC(C1)CC(C3)C2)c1ccc(cc1)C
InChI:   InChI=1/C25H29NO4/c1-17-4-6-20(7-5-17)24-10-18-9-19(11-24)13-25(12-18,16-24)23(28)30-15-22(27)26-14-21-3-2-8-29-21/h2-8,18-19H,9-16H2,1H3,(H,26,27)/t18-,19+,24+,25-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.51 g/mol  logS: -7.0647  SlogP: 4.55202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373468  Sterimol/B1: 2.41146  Sterimol/B2: 3.60927  Sterimol/B3: 3.66942
  Sterimol/B4: 8.28669  Sterimol/L: 21.8583 
 
 Surface and Volume Properties
  Accessible surface: 704.015  Positive charged surface: 455.055  Negative charged surface: 248.96  Volume: 399
  Hydrophobic surface: 608.869  Hydrophilic surface: 95.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.