MMsINC Database Search


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MMsINC code: MMs02304384

Type: Neutral
Formula: C₁₆H₁₈NO₄+

SMILES:

Oc1c(CO)c(c[n+](CC(=O)c2ccccc2)c1C)CO

InChI:

InChI=1/C16H17NO4/c1-11-16(21)14(10-19)13(9-18)7-17(11)8-15(20)12-5-3-2-4-6-12/h2-7,18-19H,8-10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8831 kcal/mol

Physical Properties
Molecular Weight: 288.323 g/mol	logS: -1.58909	SlogP: 1.65482	Reactive groups: 0

Topological Properties
Globularity: 0.0761683	Sterimol/B1: 2.368	Sterimol/B2: 3.12998	Sterimol/B3: 4.26476
Sterimol/B4: 7.93017	Sterimol/L: 16.1704

Surface and Volume Properties
Accessible surface: 518.799	Positive charged surface: 347.477	Negative charged surface: 171.322	Volume: 275.875
Hydrophobic surface: 330.446	Hydrophilic surface: 188.353

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.