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MMsINC code: MMs00874897

Type: Ionized
Formula: C₁₉H₁₆NO₃-

SMILES:

O(CCC)c1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)[O-]

InChI:

InChI=1/C19H17NO3/c1-2-10-23-14-7-5-6-13(11-14)18-12-16(19(21)22)15-8-3-4-9-17(15)20-18/h3-9,11-12H,2,10H2,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9525 kcal/mol

Physical Properties
Molecular Weight: 306.341 g/mol	logS: -5.17781	SlogP: 3.0541	Reactive groups: 0

Topological Properties
Globularity: 0.0183818	Sterimol/B1: 3.03801	Sterimol/B2: 3.0572	Sterimol/B3: 4.31081
Sterimol/B4: 6.49833	Sterimol/L: 16.9605

Surface and Volume Properties
Accessible surface: 578.372	Positive charged surface: 316.915	Negative charged surface: 250.29	Volume: 299.75
Hydrophobic surface: 449.915	Hydrophilic surface: 128.457

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:

MMs00874896
CHEMDIV-ZINC02387657