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ENAMINE-ZINC03332246

 MMsINC code: MMs01377477
Type: Neutral
Formula: C24H31FN2O5
SMILES:   Fc1cc(OC)ccc1C12CC3(CC(C1)CC(C2)C3)C(OCC(=O)NC(=O)NC(C)C)=O
InChI:   InChI=1/C24H31FN2O5/c1-14(2)26-22(30)27-20(28)12-32-21(29)24-10-15-6-16(11-24)9-23(8-15,13-24)18-5-4-17(31-3)7-19(18)25/h4-5,7,14-16H,6,8-13H2,1-3H3,(H2,26,27,28,30)/t15-,16+,23+,24-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.519 g/mol  logS: -5.98617  SlogP: 3.4497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408302  Sterimol/B1: 2.65426  Sterimol/B2: 4.28114  Sterimol/B3: 4.93441
  Sterimol/B4: 6.52366  Sterimol/L: 23.1137 
 
 Surface and Volume Properties
  Accessible surface: 729.619  Positive charged surface: 526.053  Negative charged surface: 203.565  Volume: 412
  Hydrophobic surface: 551.584  Hydrophilic surface: 178.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.