MMsINC Database Search


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MMsINC code: MMs02127410

Type: Neutral
Formula: C₁₄H₁₃NO₄

SMILES:

O=C1N(C(=O)C=C1C)c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C14H13NO4/c1-3-19-14(18)10-4-6-11(7-5-10)15-12(16)8-9(2)13(15)17/h4-8H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5757 kcal/mol

Physical Properties
Molecular Weight: 259.261 g/mol	logS: -3.24884	SlogP: 1.6828	Reactive groups: 1

Topological Properties
Globularity: 0.00851076	Sterimol/B1: 2.27394	Sterimol/B2: 2.3751	Sterimol/B3: 2.37689
Sterimol/B4: 5.7268	Sterimol/L: 16.7934

Surface and Volume Properties
Accessible surface: 484.814	Positive charged surface: 281.32	Negative charged surface: 203.494	Volume: 240.625
Hydrophobic surface: 352.682	Hydrophilic surface: 132.132

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.