MMsINC Database Search


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MMsINC code: MMs02665593

Type: Neutral
Formula: C₁₆H₁₃NO₃

SMILES:

O(C(=O)c1ccccc1)c1ccc(cc1OCC)C#N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.874 kcal/mol

Physical Properties
Molecular Weight: 267.284 g/mol	logS: -4.22746	SlogP: 3.17618	Reactive groups: 0

Topological Properties
Globularity: 0.085679	Sterimol/B1: 2.3406	Sterimol/B2: 3.59622	Sterimol/B3: 3.93494
Sterimol/B4: 8.64026	Sterimol/L: 15.9944

Surface and Volume Properties
Accessible surface: 525.806	Positive charged surface: 295.822	Negative charged surface: 229.983	Volume: 260.5
Hydrophobic surface: 393.975	Hydrophilic surface: 131.831

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.