MMsINC Database Search


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MMsINC code: MMs02230372

Type: Neutral
Formula: C₁₄H₁₂NO₄+

SMILES:

Oc1ccc(cc1C(O)=O)C(=O)C[n+]1ccccc1

InChI:

InChI=1/C14H11NO4/c16-12-5-4-10(8-11(12)14(18)19)13(17)9-15-6-2-1-3-7-15/h1-8H,9H2,(H-,16,17,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3148 kcal/mol

Physical Properties
Molecular Weight: 258.253 g/mol	logS: -1.70306	SlogP: 1.5272	Reactive groups: 0

Topological Properties
Globularity: 0.0622572	Sterimol/B1: 3.61719	Sterimol/B2: 3.62615	Sterimol/B3: 4.09296
Sterimol/B4: 5.10983	Sterimol/L: 15.0308

Surface and Volume Properties
Accessible surface: 473.529	Positive charged surface: 294.867	Negative charged surface: 178.662	Volume: 236
Hydrophobic surface: 280.902	Hydrophilic surface: 192.627

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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

MMs02230373
NCID-ZINC01569838