MMsINC Database Search


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MMsINC code: MMs01490328

Type: Neutral
Formula: C₁₅H₁₁NO₃

SMILES:

Oc1cc(ccc1)C(OCc1ccccc1C#N)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6012 kcal/mol

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

Topological Properties
Globularity: 0.00536497	Sterimol/B1: 2.29459	Sterimol/B2: 2.45517	Sterimol/B3: 2.55491
Sterimol/B4: 7.23381	Sterimol/L: 15.1019

Surface and Volume Properties
Accessible surface: 487.997	Positive charged surface: 246.979	Negative charged surface: 241.018	Volume: 241.125
Hydrophobic surface: 326.987	Hydrophilic surface: 161.01

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.