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MMsINC code: MMs02118165

Type: Ionized
Formula: C₁₆H₁₃NO₄-2

SMILES:

O=C([O-])c1c(n2c(CCC2)c1C(=O)[O-])-c1ccc(cc1)C

InChI:

InChI=1/C16H15NO4/c1-9-4-6-10(7-5-9)14-13(16(20)21)12(15(18)19)11-3-2-8-17(11)14/h4-7H,2-3,8H2,1H3,(H,18,19)(H,20,21)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2016 kcal/mol

Physical Properties
Molecular Weight: 283.283 g/mol	logS: -3.58947	SlogP: 0.40309	Reactive groups: 0

Topological Properties
Globularity: 0.0771434	Sterimol/B1: 3.16327	Sterimol/B2: 3.33964	Sterimol/B3: 4.51912
Sterimol/B4: 5.64267	Sterimol/L: 13.9396

Surface and Volume Properties
Accessible surface: 493.729	Positive charged surface: 263.196	Negative charged surface: 230.533	Volume: 260.875
Hydrophobic surface: 326.404	Hydrophilic surface: 167.325

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:

MMs02118164
KEYORGANICS-ZINC04041216