MMsINC Database Search


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MMsINC code: MMs02288942

Type: Neutral
Formula: C₁₅H₁₁NO₂

SMILES:

O=C1c2c(cc(cc2)C)C(=O)c2nc(ccc12)C

InChI:

InChI=1/C15H11NO2/c1-8-3-5-10-12(7-8)15(18)13-11(14(10)17)6-4-9(2)16-13/h3-7H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.965 kcal/mol

Physical Properties
Molecular Weight: 237.258 g/mol	logS: -3.56709	SlogP: 2.47384	Reactive groups: 0

Topological Properties
Globularity: 0.0136599	Sterimol/B1: 2.53379	Sterimol/B2: 2.65022	Sterimol/B3: 2.94799
Sterimol/B4: 5.78728	Sterimol/L: 14.2882

Surface and Volume Properties
Accessible surface: 442.201	Positive charged surface: 248.088	Negative charged surface: 194.113	Volume: 226.5
Hydrophobic surface: 347.9	Hydrophilic surface: 94.301

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.