MMsINC Database Search


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MMsINC code: MMs03838275

Type: Neutral
Formula: C₂₂H₂₁NO₄

SMILES:

o1nc(C)c(COC(=O)\C(=C\c2ccccc2OC)\c2ccccc2)c1C

InChI:

InChI=1/C22H21NO4/c1-15-20(16(2)27-23-15)14-26-22(24)19(17-9-5-4-6-10-17)13-18-11-7-8-12-21(18)25-3/h4-13H,14H2,1-3H3/b19-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.834 kcal/mol

Physical Properties
Molecular Weight: 363.413 g/mol	logS: -5.14133	SlogP: 4.85044	Reactive groups: 0

Topological Properties
Globularity: 0.215842	Sterimol/B1: 2.06306	Sterimol/B2: 3.88894	Sterimol/B3: 7.03994
Sterimol/B4: 7.87585	Sterimol/L: 15.345

Surface and Volume Properties
Accessible surface: 651.705	Positive charged surface: 401.964	Negative charged surface: 249.74	Volume: 357.5
Hydrophobic surface: 604.216	Hydrophilic surface: 47.489

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.