MMsINC Database Search


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MMsINC code: MMs01985233

Type: Neutral
Formula: C₁₃H₁₂NO₃+

SMILES:

Oc1cc(O)ccc1C(=O)C[n+]1ccccc1

InChI:

InChI=1/C13H11NO3/c15-10-4-5-11(12(16)8-10)13(17)9-14-6-2-1-3-7-14/h1-8H,9H2,(H-,15,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3437 kcal/mol

Physical Properties
Molecular Weight: 230.243 g/mol	logS: -1.37171	SlogP: 1.5346	Reactive groups: 0

Topological Properties
Globularity: 0.0768956	Sterimol/B1: 3.58254	Sterimol/B2: 3.69023	Sterimol/B3: 3.99351
Sterimol/B4: 4.03223	Sterimol/L: 14.7616

Surface and Volume Properties
Accessible surface: 444.338	Positive charged surface: 288.038	Negative charged surface: 156.3	Volume: 216.75
Hydrophobic surface: 297.538	Hydrophilic surface: 146.8

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.