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ANALYTICONDISCOVERY-ZINC04222662

 MMsINC code: MMs00031158
Type: Neutral
Formula: C23H31NO4
SMILES:   o1cccc1CNC(=O)C(C)C1Cc2c(CC1)c(cc(OCCOC)c2C)C
InChI:   InChI=1/C23H31NO4/c1-15-12-22(28-11-10-26-4)17(3)21-13-18(7-8-20(15)21)16(2)23(25)24-14-19-6-5-9-27-19/h5-6,9,12,16,18H,7-8,10-11,13-14H2,1-4H3,(H,24,25)/t16-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.504 g/mol  logS: -5.42537  SlogP: 4.24538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284283  Sterimol/B1: 2.10763  Sterimol/B2: 3.28287  Sterimol/B3: 3.46021
  Sterimol/B4: 9.77222  Sterimol/L: 20.7582 
 
 Surface and Volume Properties
  Accessible surface: 718.549  Positive charged surface: 510.281  Negative charged surface: 208.268  Volume: 392.375
  Hydrophobic surface: 641.914  Hydrophilic surface: 76.635
 
 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.