MMsINC Database Search


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MMsINC code: MMs03745898

Type: Neutral
Formula: C₁₄H₁₃NO₄

SMILES:

Oc1ccc(cc1)CC1=NC(=C)C(C(OC)=O)C1=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/h3-6,12,16H,1,7H2,2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7987 kcal/mol

Physical Properties
Molecular Weight: 259.261 g/mol	logS: -2.6907	SlogP: 1.26127	Reactive groups: 1

Topological Properties
Globularity: 0.110171	Sterimol/B1: 2.9181	Sterimol/B2: 3.07136	Sterimol/B3: 4.38866
Sterimol/B4: 5.54299	Sterimol/L: 15.0501

Surface and Volume Properties
Accessible surface: 492.052	Positive charged surface: 321.966	Negative charged surface: 170.086	Volume: 244.125
Hydrophobic surface: 329.699	Hydrophilic surface: 162.353

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

MMs03745899
PUBCHEM-ZINC06458815