MMsINC Database Search


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MMsINC code: MMs00120865

Type: Neutral
Formula: C₁₄H₁₆N₂O₄

SMILES:

Oc1ccccc1C1NC(=O)NC(C(OCC)=O)=C1C

InChI:

InChI=1/C14H16N2O4/c1-3-20-13(18)12-8(2)11(15-14(19)16-12)9-6-4-5-7-10(9)17/h4-7,11,17H,3H2,1-2H3,(H2,15,16,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7156 kcal/mol

Physical Properties
Molecular Weight: 276.292 g/mol	logS: -2.48282	SlogP: 1.6787	Reactive groups: 0

Topological Properties
Globularity: 0.10905	Sterimol/B1: 3.34617	Sterimol/B2: 3.45126	Sterimol/B3: 3.94353
Sterimol/B4: 6.48033	Sterimol/L: 14.8501

Surface and Volume Properties
Accessible surface: 500.379	Positive charged surface: 309.427	Negative charged surface: 190.952	Volume: 254.875
Hydrophobic surface: 308.89	Hydrophilic surface: 191.489

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.