MMsINC Database Search


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MMsINC code: MMs00651429

Type: Neutral
Formula: C₂₃H₁₉NO₅

SMILES:

o1cccc1COC(=O)c1cc(nc2c1cccc2)-c1cc(OC)c(OC)cc1

InChI:

InChI=1/C23H19NO5/c1-26-21-10-9-15(12-22(21)27-2)20-13-18(17-7-3-4-8-19(17)24-20)23(25)29-14-16-6-5-11-28-16/h3-13H,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.863 kcal/mol

Physical Properties
Molecular Weight: 389.407 g/mol	logS: -6.37056	SlogP: 5.1354	Reactive groups: 0

Topological Properties
Globularity: 0.0233027	Sterimol/B1: 2.20362	Sterimol/B2: 3.02865	Sterimol/B3: 3.58202
Sterimol/B4: 12.6966	Sterimol/L: 16.0654

Surface and Volume Properties
Accessible surface: 683.527	Positive charged surface: 421.813	Negative charged surface: 250.052	Volume: 365.875
Hydrophobic surface: 599.08	Hydrophilic surface: 84.447

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.