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MMsINC code: MMs00714348

Type: Ionized
Formula: C₁₄H₁₂NO₇-

SMILES:

O(C(=O)c1cc(cc(NC(=O)\C=C\C(=O)[O-])c1)C(OC)=O)C

InChI:

InChI=1/C14H13NO7/c1-21-13(19)8-5-9(14(20)22-2)7-10(6-8)15-11(16)3-4-12(17)18/h3-7H,1-2H3,(H,15,16)(H,17,18)/p-1/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5152 kcal/mol

Physical Properties
Molecular Weight: 306.25 g/mol	logS: -3.11254	SlogP: -0.4956	Reactive groups: 0

Topological Properties
Globularity: 0.00648446	Sterimol/B1: 2.03404	Sterimol/B2: 2.38431	Sterimol/B3: 2.38804
Sterimol/B4: 9.19128	Sterimol/L: 16.8887

Surface and Volume Properties
Accessible surface: 548.468	Positive charged surface: 329.177	Negative charged surface: 219.291	Volume: 267.625
Hydrophobic surface: 307.872	Hydrophilic surface: 240.596

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs00714347
CHEMBRIDGE-ZINC02736456