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MMsINC code: MMs01951385

Type: Ionized
Formula: C₁₉H₁₇NO₄-2

SMILES:

O=C([O-])Cc1cc2c3cc(ccc3n(c2cc1)CCC)CC(=O)[O-]

InChI:

InChI=1/C19H19NO4/c1-2-7-20-16-5-3-12(10-18(21)22)8-14(16)15-9-13(11-19(23)24)4-6-17(15)20/h3-6,8-9H,2,7,10-11H2,1H3,(H,21,22)(H,23,24)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3323 kcal/mol

Physical Properties
Molecular Weight: 323.348 g/mol	logS: -4.52709	SlogP: 1.05564	Reactive groups: 0

Topological Properties
Globularity: 0.0709857	Sterimol/B1: 2.01497	Sterimol/B2: 3.17599	Sterimol/B3: 3.37272
Sterimol/B4: 10.7507	Sterimol/L: 14.8962

Surface and Volume Properties
Accessible surface: 565.472	Positive charged surface: 289.945	Negative charged surface: 266.188	Volume: 308.75
Hydrophobic surface: 370.712	Hydrophilic surface: 194.76

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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

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Parent related molecule:

MMs01951384
IBS-ZINC05477967