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IFLAB-ZINC04070902

 MMsINC code: MMs02012371
Type: Neutral
Formula: C26H29NO3
SMILES:   OC(=O)C(NC(=O)C(c1ccccc1)c1ccccc1)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C26H29NO3/c28-24(22(20-7-3-1-4-8-20)21-9-5-2-6-10-21)27-23(25(29)30)26-14-17-11-18(15-26)13-19(12-17)16-26/h1-10,17-19,22-23H,11-16H2,(H,27,28)(H,29,30)/t17-,18+,19-,23-,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.522 g/mol  logS: -6.9485  SlogP: 4.6043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134802  Sterimol/B1: 2.53415  Sterimol/B2: 4.06828  Sterimol/B3: 4.09806
  Sterimol/B4: 9.75259  Sterimol/L: 16.1663 
 
 Surface and Volume Properties
  Accessible surface: 639.117  Positive charged surface: 419.903  Negative charged surface: 219.215  Volume: 398.625
  Hydrophobic surface: 549.8  Hydrophilic surface: 89.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02012372
IFLAB-ZINC04070902