MMsINC Database Search


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MMsINC code: MMs01264107

Type: Neutral
Formula: C₁₅H₁₁NO₃

SMILES:

Oc1ccccc1C(OCc1ccccc1C#N)=O

InChI:

InChI=1/C15H11NO3/c16-9-11-5-1-2-6-12(11)10-19-15(18)13-7-3-4-8-14(13)17/h1-8,17H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4672 kcal/mol

Physical Properties
Molecular Weight: 253.257 g/mol	logS: -3.52349	SlogP: 2.88728	Reactive groups: 0

Topological Properties
Globularity: 0.00572645	Sterimol/B1: 2.25859	Sterimol/B2: 2.49079	Sterimol/B3: 2.55575
Sterimol/B4: 7.2389	Sterimol/L: 14.5748

Surface and Volume Properties
Accessible surface: 481.721	Positive charged surface: 249.327	Negative charged surface: 232.394	Volume: 240.625
Hydrophobic surface: 336.09	Hydrophilic surface: 145.631

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.