MMsINC Database Search


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MMsINC code: MMs01602563

Type: Neutral
Formula: C₁₆H₁₃NO₃

SMILES:

O1c2c(cccc2)/C(=N\O)/C=C1c1ccc(OC)cc1

InChI:

InChI=1/C16H13NO3/c1-19-12-8-6-11(7-9-12)16-10-14(17-18)13-4-2-3-5-15(13)20-16/h2-10,18H,1H3/b17-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7956 kcal/mol

Physical Properties
Molecular Weight: 267.284 g/mol	logS: -4.41409	SlogP: 3.307	Reactive groups: 0

Topological Properties
Globularity: 0.00748521	Sterimol/B1: 2.4308	Sterimol/B2: 2.60151	Sterimol/B3: 4.59564
Sterimol/B4: 5.9382	Sterimol/L: 16.3325

Surface and Volume Properties
Accessible surface: 503.406	Positive charged surface: 307.21	Negative charged surface: 196.196	Volume: 254.375
Hydrophobic surface: 413.974	Hydrophilic surface: 89.432

Pharmacophoric Properties
Hydrogen bond donors: 1	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.