MMsINC Database Search


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MMsINC code: MMs02757680

Type: Neutral
Formula: C₁₇H₁₃NO₃

SMILES:

o1c2c(nc1-c1ccccc1OC(=O)C1CC1)cccc2

InChI:

InChI=1/C17H13NO3/c19-17(11-9-10-11)21-14-7-3-1-5-12(14)16-18-13-6-2-4-8-15(13)20-16/h1-8,11H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6476 kcal/mol

Physical Properties
Molecular Weight: 279.295 g/mol	logS: -5.35557	SlogP: 3.8102	Reactive groups: 0

Topological Properties
Globularity: 0.0496642	Sterimol/B1: 2.39521	Sterimol/B2: 2.9138	Sterimol/B3: 3.15359
Sterimol/B4: 9.18553	Sterimol/L: 13.7276

Surface and Volume Properties
Accessible surface: 489.189	Positive charged surface: 275.983	Negative charged surface: 213.206	Volume: 266.25
Hydrophobic surface: 399.375	Hydrophilic surface: 89.814

Pharmacophoric Properties
Hydrogen bond donors: 0	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.