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IBS-ZINC04028383

 MMsINC code: MMs01875569
Type: Neutral
Formula: C24H31NO4
SMILES:   O1c2c(OC1)cc1c(C(N(CC1)C)CC(=O)\C=C\C1CC=C(CC1C)C)c2OC
InChI:   InChI=1/C24H31NO4/c1-15-5-6-17(16(2)11-15)7-8-19(26)13-20-22-18(9-10-25(20)3)12-21-23(24(22)27-4)29-14-28-21/h5,7-8,12,16-17,20H,6,9-11,13-14H2,1-4H3/b8-7+/t16-,17-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.515 g/mol  logS: -4.64094  SlogP: 4.55617  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.136658  Sterimol/B1: 2.83121  Sterimol/B2: 5.97999  Sterimol/B3: 6.942
  Sterimol/B4: 7.01305  Sterimol/L: 16.2025 
 
 Surface and Volume Properties
  Accessible surface: 683.122  Positive charged surface: 536.959  Negative charged surface: 146.164  Volume: 397
  Hydrophobic surface: 581.786  Hydrophilic surface: 101.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01875570
IBS-ZINC04028383