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MMsINC code: MMs02692077

Type: Neutral
Formula: C₁₄H₁₅NO₅

SMILES:

O(C(=O)c1cc(NC(=O)\C=C\C(O)=O)ccc1)C(C)C

InChI:

InChI=1/C14H15NO5/c1-9(2)20-14(19)10-4-3-5-11(8-10)15-12(16)6-7-13(17)18/h3-9H,1-2H3,(H,15,16)(H,17,18)/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7833 kcal/mol

Physical Properties
Molecular Weight: 277.276 g/mol	logS: -3.12478	SlogP: 1.8311	Reactive groups: 0

Topological Properties
Globularity: 0.0273125	Sterimol/B1: 2.43053	Sterimol/B2: 3.82898	Sterimol/B3: 4.05972
Sterimol/B4: 6.27989	Sterimol/L: 16.987

Surface and Volume Properties
Accessible surface: 536.989	Positive charged surface: 311.452	Negative charged surface: 225.537	Volume: 259.5
Hydrophobic surface: 312.975	Hydrophilic surface: 224.014

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02692078
PUBCHEM-ZINC00487287