MMsINC Database Search


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MMsINC code: MMs02689129

Type: Neutral
Formula: C₁₄H₁₄N₂O₄

SMILES:

O(C)c1cccc(\C=C/2\NC(=O)N(CC=C)C\2=O)c1O

InChI:

InChI=1/C14H14N2O4/c1-3-7-16-13(18)10(15-14(16)19)8-9-5-4-6-11(20-2)12(9)17/h3-6,8,17H,1,7H2,2H3,(H,15,19)/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8491 kcal/mol

Physical Properties
Molecular Weight: 274.276 g/mol	logS: -2.55842	SlogP: 1.4795	Reactive groups: 0

Topological Properties
Globularity: 0.0797866	Sterimol/B1: 2.64021	Sterimol/B2: 2.86578	Sterimol/B3: 4.61129
Sterimol/B4: 5.50887	Sterimol/L: 15.6074

Surface and Volume Properties
Accessible surface: 496.323	Positive charged surface: 331.186	Negative charged surface: 165.136	Volume: 251.125
Hydrophobic surface: 298.047	Hydrophilic surface: 198.276

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.