MMsINC Database Search


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MMsINC code: MMs00773806

Type: Neutral
Formula: C₁₄H₁₃NO₄

SMILES:

Oc1ccc(cc1)\C=C/1\N=C(C)C(C(OC)=O)C\1=O

InChI:

InChI=1/C14H13NO4/c1-8-12(14(18)19-2)13(17)11(15-8)7-9-3-5-10(16)6-4-9/h3-7,12,16H,1-2H3/b11-7-/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2569 kcal/mol

Physical Properties
Molecular Weight: 259.261 g/mol	logS: -2.64618	SlogP: 1.5659	Reactive groups: 1

Topological Properties
Globularity: 0.0418342	Sterimol/B1: 2.07103	Sterimol/B2: 3.24097	Sterimol/B3: 3.37043
Sterimol/B4: 6.91403	Sterimol/L: 15.483

Surface and Volume Properties
Accessible surface: 485.878	Positive charged surface: 310.707	Negative charged surface: 175.171	Volume: 240.625
Hydrophobic surface: 356.693	Hydrophilic surface: 129.185

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.