MMsINC Database Search


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MMsINC code: MMs01924157

Type: Neutral
Formula: C₁₆H₁₃NO₃

SMILES:

O\1c2c(ccc(OCC)c2)C(=O)/C/1=C\c1cccnc1

InChI:

InChI=1/C16H13NO3/c1-2-19-12-5-6-13-14(9-12)20-15(16(13)18)8-11-4-3-7-17-10-11/h3-10H,2H2,1H3/b15-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6662 kcal/mol

Physical Properties
Molecular Weight: 267.284 g/mol	logS: -3.66794	SlogP: 3.0965	Reactive groups: 1

Topological Properties
Globularity: 0.00603139	Sterimol/B1: 2.39749	Sterimol/B2: 2.41144	Sterimol/B3: 3.05047
Sterimol/B4: 6.8978	Sterimol/L: 16.4929

Surface and Volume Properties
Accessible surface: 505.74	Positive charged surface: 329.5	Negative charged surface: 176.241	Volume: 254.125
Hydrophobic surface: 413.705	Hydrophilic surface: 92.035

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.