MMsINC Database Search


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MMsINC code: MMs00630549

Type: Neutral
Formula: C₂₁H₁₇NO₃

SMILES:

O1c2c(cccc2)C(NC(=O)c2ccccc2OC)c2c1cccc2

InChI:

InChI=1/C21H17NO3/c1-24-17-11-5-4-10-16(17)21(23)22-20-14-8-2-6-12-18(14)25-19-13-7-3-9-15(19)20/h2-13,20H,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5898 kcal/mol

Physical Properties
Molecular Weight: 331.371 g/mol	logS: -5.66614	SlogP: 4.4158	Reactive groups: 0

Topological Properties
Globularity: 0.136728	Sterimol/B1: 2.31569	Sterimol/B2: 5.37486	Sterimol/B3: 5.75242
Sterimol/B4: 6.25821	Sterimol/L: 14.0124

Surface and Volume Properties
Accessible surface: 585.713	Positive charged surface: 353.358	Negative charged surface: 232.355	Volume: 319.25
Hydrophobic surface: 563.087	Hydrophilic surface: 22.626

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.