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MMsINC code: MMs03171957

Type: Neutral
Formula: C₁₁H₁₁NO₄

SMILES:

Oc1ccc(cc1NC(=O)\C=C\C(O)=O)C

InChI:

InChI=1/C11H11NO4/c1-7-2-3-9(13)8(6-7)12-10(14)4-5-11(15)16/h2-6,13H,1H3,(H,12,14)(H,15,16)/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8632 kcal/mol

Physical Properties
Molecular Weight: 221.212 g/mol	logS: -2.2006	SlogP: 1.27992	Reactive groups: 0

Topological Properties
Globularity: 0.0197479	Sterimol/B1: 2.17801	Sterimol/B2: 2.39818	Sterimol/B3: 2.4986
Sterimol/B4: 7.04752	Sterimol/L: 14.4525

Surface and Volume Properties
Accessible surface: 441.241	Positive charged surface: 249.453	Negative charged surface: 191.787	Volume: 201.125
Hydrophobic surface: 249.199	Hydrophilic surface: 192.042

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

MMs03171958
PUBCHEM-ZINC04793683