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MMsINC code: MMs02448977

Type: Ionized
Formula: C₁₆H₁₃NO₄-2

SMILES:

O=C([O-])C1CC(c2nc3c(cccc3)c(c2C1)C(=O)[O-])C

InChI:

InChI=1/C16H15NO4/c1-8-6-9(15(18)19)7-11-13(16(20)21)10-4-2-3-5-12(10)17-14(8)11/h2-5,8-9H,6-7H2,1H3,(H,18,19)(H,20,21)/p-2/t8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3861 kcal/mol

Physical Properties
Molecular Weight: 283.283 g/mol	logS: -2.9914	SlogP: 0.01407	Reactive groups: 0

Topological Properties
Globularity: 0.0520078	Sterimol/B1: 2.1254	Sterimol/B2: 2.81971	Sterimol/B3: 3.4611
Sterimol/B4: 8.18027	Sterimol/L: 13.6211

Surface and Volume Properties
Accessible surface: 480.141	Positive charged surface: 239.599	Negative charged surface: 235.032	Volume: 256.5
Hydrophobic surface: 294.977	Hydrophilic surface: 185.164

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 0
Chiral centers: 2

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:

MMs02448976
NCID-ZINC05208336