MMsINC Database Search


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MMsINC code: MMs01465124

Type: Neutral
Formula: C₂₁H₁₇NO₄

SMILES:

o1c2c(cccc2)c(COc2ccccc2)c1C(=O)NCc1occc1

InChI:

InChI=1/C21H17NO4/c23-21(22-13-16-9-6-12-24-16)20-18(14-25-15-7-2-1-3-8-15)17-10-4-5-11-19(17)26-20/h1-12H,13-14H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3901 kcal/mol

Physical Properties
Molecular Weight: 347.37 g/mol	logS: -6.46701	SlogP: 5.0676	Reactive groups: 0

Topological Properties
Globularity: 0.0675931	Sterimol/B1: 2.22917	Sterimol/B2: 3.5945	Sterimol/B3: 3.8567
Sterimol/B4: 11.0904	Sterimol/L: 16.8964

Surface and Volume Properties
Accessible surface: 639.197	Positive charged surface: 346.33	Negative charged surface: 287.162	Volume: 333.875
Hydrophobic surface: 562.71	Hydrophilic surface: 76.487

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.