MMsINC Database Search


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MMsINC code: MMs00061783

Type: Neutral
Formula: C₁₄H₁₆N₂O₄

SMILES:

Oc1cc(ccc1)C1NC(=O)NC(C)=C1C(OCC)=O

InChI:

InChI=1/C14H16N2O4/c1-3-20-13(18)11-8(2)15-14(19)16-12(11)9-5-4-6-10(17)7-9/h4-7,12,17H,3H2,1-2H3,(H2,15,16,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7171 kcal/mol

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

Topological Properties
Globularity: 0.165658	Sterimol/B1: 2.7063	Sterimol/B2: 3.22081	Sterimol/B3: 4.107
Sterimol/B4: 7.0718	Sterimol/L: 11.3922

Surface and Volume Properties
Accessible surface: 472.246	Positive charged surface: 305.088	Negative charged surface: 167.158	Volume: 253.875
Hydrophobic surface: 292.607	Hydrophilic surface: 179.639

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.