MMsINC Database Search


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MMsINC code: MMs01056033

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

o1cccc1CNCc1c2c([nH]c1C(O)=O)cc(cc2)C

InChI:

InChI=1/C16H16N2O3/c1-10-4-5-12-13(9-17-8-11-3-2-6-21-11)15(16(19)20)18-14(12)7-10/h2-7,17-18H,8-9H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1149 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -3.53099	SlogP: 3.59012	Reactive groups: 0

Topological Properties
Globularity: 0.0855703	Sterimol/B1: 2.94905	Sterimol/B2: 2.97922	Sterimol/B3: 4.22901
Sterimol/B4: 8.25847	Sterimol/L: 15.3875

Surface and Volume Properties
Accessible surface: 537.332	Positive charged surface: 308.387	Negative charged surface: 225.019	Volume: 271.5
Hydrophobic surface: 386.402	Hydrophilic surface: 150.93

Pharmacophoric Properties
Hydrogen bond donors: 4	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.