MMsINC Database Search


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MMsINC code: MMs00794790

Type: Ionized
Formula: C₁₅H₁₂NO₅-

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1ccc(O)cc1C(=O)[O-]

InChI:

InChI=1/C15H13NO5/c1-21-11-5-2-9(3-6-11)14(18)16-13-7-4-10(17)8-12(13)15(19)20/h2-8,17H,1H3,(H,16,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1066 kcal/mol

Physical Properties
Molecular Weight: 286.263 g/mol	logS: -3.27315	SlogP: 1.0166	Reactive groups: 0

Topological Properties
Globularity: 0.0109956	Sterimol/B1: 2.53416	Sterimol/B2: 2.65711	Sterimol/B3: 4.15319
Sterimol/B4: 5.4085	Sterimol/L: 16.9096

Surface and Volume Properties
Accessible surface: 493.807	Positive charged surface: 282.074	Negative charged surface: 211.733	Volume: 255.375
Hydrophobic surface: 331.62	Hydrophilic surface: 162.187

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs00794789
CHEMBRIDGE-ZINC04831988