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CHEMDIV-ZINC05035798

 MMsINC code: MMs00981884
Type: Neutral
Formula: C21H29NO5
SMILES:   O1C(C(CC1=O)C(=O)NC1CCCC(C)C1C)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C21H29NO5/c1-12-6-5-7-16(13(12)2)22-21(24)15-11-19(23)27-20(15)14-8-9-17(25-3)18(10-14)26-4/h8-10,12-13,15-16,20H,5-7,11H2,1-4H3,(H,22,24)/t12-,13+,15+,16-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.465 g/mol  logS: -4.01531  SlogP: 3.3444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.327049  Sterimol/B1: 4.5607  Sterimol/B2: 4.79436  Sterimol/B3: 5.01024
  Sterimol/B4: 7.99887  Sterimol/L: 12.5821 
 
 Surface and Volume Properties
  Accessible surface: 583.639  Positive charged surface: 432.392  Negative charged surface: 151.247  Volume: 365.375
  Hydrophobic surface: 452.212  Hydrophilic surface: 131.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.