MMsINC Database Search


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MMsINC code: MMs02373967

Type: Neutral
Formula: C₁₇H₁₅NO₄

SMILES:

O1c2c(OC1)cc1NC(CC(=O)c1c2)c1cc(OC)ccc1

InChI:

InChI=1/C17H15NO4/c1-20-11-4-2-3-10(5-11)13-7-15(19)12-6-16-17(22-9-21-16)8-14(12)18-13/h2-6,8,13,18H,7,9H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.215 kcal/mol

Physical Properties
Molecular Weight: 297.31 g/mol	logS: -3.29039	SlogP: 3.259	Reactive groups: 0

Topological Properties
Globularity: 0.102172	Sterimol/B1: 2.7834	Sterimol/B2: 3.93496	Sterimol/B3: 4.47049
Sterimol/B4: 6.24026	Sterimol/L: 15.9938

Surface and Volume Properties
Accessible surface: 503.749	Positive charged surface: 343.934	Negative charged surface: 159.815	Volume: 268.375
Hydrophobic surface: 379.269	Hydrophilic surface: 124.48

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.