MMsINC Database Search


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MMsINC code: MMs01058783

Type: Neutral
Formula: C₁₅H₁₈N₂O₃

SMILES:

O(C)c1cc(NCc2c([O-])c([nH+]cc2CO)C)ccc1

InChI:

InChI=1/C15H18N2O3/c1-10-15(19)14(11(9-18)7-16-10)8-17-12-4-3-5-13(6-12)20-2/h3-7,17-19H,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5938 kcal/mol

Physical Properties
Molecular Weight: 274.32 g/mol	logS: -1.7	SlogP: 2.59872	Reactive groups: 0

Topological Properties
Globularity: 0.0853617	Sterimol/B1: 2.31661	Sterimol/B2: 3.43412	Sterimol/B3: 4.3612
Sterimol/B4: 8.17362	Sterimol/L: 15.2988

Surface and Volume Properties
Accessible surface: 523.494	Positive charged surface: 372.439	Negative charged surface: 151.055	Volume: 265.625
Hydrophobic surface: 370.553	Hydrophilic surface: 152.941

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 1	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.