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MMsINC code: MMs00571656

Type: Ionized
Formula: C₁₅H₁₅NO₄-2

SMILES:

O=C([O-])C(Cc1c2c(n(c1)CCC)cccc2)C(=O)[O-]

InChI:

InChI=1/C15H17NO4/c1-2-7-16-9-10(8-12(14(17)18)15(19)20)11-5-3-4-6-13(11)16/h3-6,9,12H,2,7-8H2,1H3,(H,17,18)(H,19,20)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.7376 kcal/mol

Physical Properties
Molecular Weight: 273.288 g/mol	logS: -2.40186	SlogP: -0.02383	Reactive groups: 0

Topological Properties
Globularity: 0.080592	Sterimol/B1: 3.01308	Sterimol/B2: 3.4557	Sterimol/B3: 4.2875
Sterimol/B4: 7.47833	Sterimol/L: 14.3615

Surface and Volume Properties
Accessible surface: 493.55	Positive charged surface: 256.381	Negative charged surface: 233.531	Volume: 259.5
Hydrophobic surface: 309.925	Hydrophilic surface: 183.625

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:

MMs00571655
CHEMBLOCK-ZINC04708793