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MMsINC code: MMs00287195

Type: Neutral
Formula: C₁₄H₁₃NO₅

SMILES:

OC(=O)c1cc(cc(NC(=O)\C=C\C=C\C)c1)C(O)=O

InChI:

InChI=1/C14H13NO5/c1-2-3-4-5-12(16)15-11-7-9(13(17)18)6-10(8-11)14(19)20/h2-8H,1H3,(H,15,16)(H,17,18)(H,19,20)/b3-2+,5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6188 kcal/mol

Physical Properties
Molecular Weight: 275.26 g/mol	logS: -3.48512	SlogP: 2.1538	Reactive groups: 0

Topological Properties
Globularity: 0.0114584	Sterimol/B1: 2.37667	Sterimol/B2: 2.5617	Sterimol/B3: 4.95198
Sterimol/B4: 5.38197	Sterimol/L: 17.4044

Surface and Volume Properties
Accessible surface: 523.853	Positive charged surface: 291.124	Negative charged surface: 232.729	Volume: 250.375
Hydrophobic surface: 268.715	Hydrophilic surface: 255.138

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs00287196
ASINEX-ZINC03156132