MMsINC Database Search


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MMsINC code: MMs00594589

Type: Neutral
Formula: C₁₄H₁₄N₂O₂

SMILES:

O=C(C)c1cc([nH]c1NC(=O)C)-c1ccccc1

InChI:

InChI=1/C14H14N2O2/c1-9(17)12-8-13(11-6-4-3-5-7-11)16-14(12)15-10(2)18/h3-8,16H,1-2H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1067 kcal/mol

Physical Properties
Molecular Weight: 242.278 g/mol	logS: -3.05626	SlogP: 2.8427	Reactive groups: 0

Topological Properties
Globularity: 0.0100032	Sterimol/B1: 2.15964	Sterimol/B2: 2.37346	Sterimol/B3: 2.37887
Sterimol/B4: 8.48129	Sterimol/L: 13.8822

Surface and Volume Properties
Accessible surface: 471.567	Positive charged surface: 251.535	Negative charged surface: 220.032	Volume: 239.625
Hydrophobic surface: 382.888	Hydrophilic surface: 88.679

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.