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MMsINC code: MMs02620107

Type: Ionized
Formula: C₁₇H₁₅N₂O₃-

SMILES:

O(CCn1c2c(nc1C)cccc2)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C17H16N2O3/c1-12-18-15-4-2-3-5-16(15)19(12)10-11-22-14-8-6-13(7-9-14)17(20)21/h2-9H,10-11H2,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0243 kcal/mol

Physical Properties
Molecular Weight: 295.318 g/mol	logS: -3.76545	SlogP: 2.05362	Reactive groups: 0

Topological Properties
Globularity: 0.0857059	Sterimol/B1: 1.99305	Sterimol/B2: 3.34536	Sterimol/B3: 4.29904
Sterimol/B4: 8.38838	Sterimol/L: 16.1722

Surface and Volume Properties
Accessible surface: 544.946	Positive charged surface: 290.423	Negative charged surface: 254.523	Volume: 282.5
Hydrophobic surface: 423.679	Hydrophilic surface: 121.267

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
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

search links for this molecule:

Parent related molecule:

MMs02620106
PHARMEK-ZINC01270896