MMsINC Database Search


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MMsINC code: MMs02585125

Type: Neutral
Formula: C₂₁H₁₇NO₄

SMILES:

O=C1c2c(n3c(C(=CC(=C3)C)C)c2C(OCC)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C21H17NO4/c1-4-26-21(25)16-15-18(22-10-11(2)9-12(3)17(16)22)20(24)14-8-6-5-7-13(14)19(15)23/h5-10H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2203 kcal/mol

Physical Properties
Molecular Weight: 347.37 g/mol	logS: -4.1717	SlogP: 3.7179	Reactive groups: 0

Topological Properties
Globularity: 0.0461274	Sterimol/B1: 2.08202	Sterimol/B2: 2.38901	Sterimol/B3: 4.84329
Sterimol/B4: 11.4153	Sterimol/L: 14.3963

Surface and Volume Properties
Accessible surface: 585.913	Positive charged surface: 321.345	Negative charged surface: 264.568	Volume: 325.25
Hydrophobic surface: 464.619	Hydrophilic surface: 121.294

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.