MMsINC Database Search


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MMsINC code: MMs00478340

Type: Neutral
Formula: C₁₆H₁₃NO₂

SMILES:

O(C)C=1c2c(NC(=O)C=1c1ccccc1)cccc2

InChI:

InChI=1/C16H13NO2/c1-19-15-12-9-5-6-10-13(12)17-16(18)14(15)11-7-3-2-4-8-11/h2-10H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6998 kcal/mol

Physical Properties
Molecular Weight: 251.285 g/mol	logS: -4.07909	SlogP: 3.1534	Reactive groups: 0

Topological Properties
Globularity: 0.089321	Sterimol/B1: 2.4383	Sterimol/B2: 2.61595	Sterimol/B3: 4.46137
Sterimol/B4: 7.22075	Sterimol/L: 14.3214

Surface and Volume Properties
Accessible surface: 468.611	Positive charged surface: 289.434	Negative charged surface: 179.177	Volume: 243.5
Hydrophobic surface: 401.724	Hydrophilic surface: 66.887

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.