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MMsINC code: MMs01224155

Type: Neutral
Formula: C₁₄H₁₃NO₇

SMILES:

O(C(=O)c1ccc(cc1NC(=O)\C=C\C(O)=O)C(OC)=O)C

InChI:

InChI=1/C14H13NO7/c1-21-13(19)8-3-4-9(14(20)22-2)10(7-8)15-11(16)5-6-12(17)18/h3-7H,1-2H3,(H,15,16)(H,17,18)/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6531 kcal/mol

Physical Properties
Molecular Weight: 307.258 g/mol	logS: -2.85209	SlogP: 0.8391	Reactive groups: 0

Topological Properties
Globularity: 0.0212875	Sterimol/B1: 2.37869	Sterimol/B2: 2.64111	Sterimol/B3: 2.80669
Sterimol/B4: 9.98661	Sterimol/L: 16.2615

Surface and Volume Properties
Accessible surface: 546.224	Positive charged surface: 361.245	Negative charged surface: 184.979	Volume: 267.875
Hydrophobic surface: 337.7	Hydrophilic surface: 208.524

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01224156
ENAMINE-ZINC00103077