MMsINC Database Search


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MMsINC code: MMs00060135

Type: Neutral
Formula: C₁₆H₁₃NO₃

SMILES:

O1c2cc(ccc2OC1)C(=O)N1CCc2c1cccc2

InChI:

InChI=1/C16H13NO3/c18-16(12-5-6-14-15(9-12)20-10-19-14)17-8-7-11-3-1-2-4-13(11)17/h1-6,9H,7-8,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.407 kcal/mol

Physical Properties
Molecular Weight: 267.284 g/mol	logS: -3.38785	SlogP: 2.61817	Reactive groups: 0

Topological Properties
Globularity: 0.0115612	Sterimol/B1: 2.35386	Sterimol/B2: 2.65709	Sterimol/B3: 3.58797
Sterimol/B4: 4.74669	Sterimol/L: 16.0328

Surface and Volume Properties
Accessible surface: 471.137	Positive charged surface: 295.171	Negative charged surface: 175.966	Volume: 245.875
Hydrophobic surface: 385.45	Hydrophilic surface: 85.687

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.