MMsINC Database Search


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MMsINC code: MMs01075088

Type: Neutral
Formula: C₁₃H₁₄N₂O₄

SMILES:

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

InChI:

InChI=1/C13H14N2O4/c1-7-10(12(17)19-2)11(15-13(18)14-7)8-4-3-5-9(16)6-8/h3-6,11,16H,1-2H3,(H2,14,15,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1235 kcal/mol

Physical Properties
Molecular Weight: 262.265 g/mol	logS: -2.15561	SlogP: 1.2886	Reactive groups: 0

Topological Properties
Globularity: 0.181967	Sterimol/B1: 3.03837	Sterimol/B2: 4.36467	Sterimol/B3: 4.53034
Sterimol/B4: 6.02975	Sterimol/L: 11.7218

Surface and Volume Properties
Accessible surface: 456.563	Positive charged surface: 303.381	Negative charged surface: 153.182	Volume: 235
Hydrophobic surface: 291.912	Hydrophilic surface: 164.651

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.