MMsINC Database Search


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MMsINC code: MMs01780708

Type: Neutral
Formula: C₁₄H₁₃N₂O₄+

SMILES:

Oc1cc(O)ccc1C(=O)C[n+]1cc(ccc1)C(=O)N

InChI:

InChI=1/C14H12N2O4/c15-14(20)9-2-1-5-16(7-9)8-13(19)11-4-3-10(17)6-12(11)18/h1-7H,8H2,(H3-,15,17,18,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5628 kcal/mol

Physical Properties
Molecular Weight: 273.268 g/mol	logS: -1.62383	SlogP: 0.6335	Reactive groups: 0

Topological Properties
Globularity: 0.0933106	Sterimol/B1: 2.4428	Sterimol/B2: 3.99237	Sterimol/B3: 4.01319
Sterimol/B4: 6.33073	Sterimol/L: 15.7503

Surface and Volume Properties
Accessible surface: 487.575	Positive charged surface: 312.462	Negative charged surface: 175.113	Volume: 247.75
Hydrophobic surface: 244.064	Hydrophilic surface: 243.511

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: no related molecules available.