MMsINC Database Search


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MMsINC code: MMs02187659

Type: Neutral
Formula: C₁₁H₁₁NO₄

SMILES:

Oc1ccc(cc1)\C=C(\NC(=O)C)/C(O)=O

InChI:

InChI=1/C11H11NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-6,14H,1H3,(H,12,13)(H,15,16)/b10-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5597 kcal/mol

Physical Properties
Molecular Weight: 221.212 g/mol	logS: -1.74363	SlogP: 0.9538	Reactive groups: 0

Topological Properties
Globularity: 0.0388129	Sterimol/B1: 2.15022	Sterimol/B2: 2.34603	Sterimol/B3: 3.26254
Sterimol/B4: 7.29832	Sterimol/L: 12.2685

Surface and Volume Properties
Accessible surface: 418.909	Positive charged surface: 237.473	Negative charged surface: 181.435	Volume: 200
Hydrophobic surface: 236.952	Hydrophilic surface: 181.957

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02187660
MDPI-ZINC04712375