MMsINC Database Search


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MMsINC code: MMs00916869

Type: Ionized
Formula: C₁₅H₁₁ClNO₄-

SMILES:

Clc1ccc(N2C(=O)C3C(CC=CC3)C2=O)cc1C(=O)[O-]

InChI:

InChI=1/C15H12ClNO4/c16-12-6-5-8(7-11(12)15(20)21)17-13(18)9-3-1-2-4-10(9)14(17)19/h1-2,5-7,9-10H,3-4H2,(H,20,21)/p-1/t9-,10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.291 kcal/mol

Physical Properties
Molecular Weight: 304.709 g/mol	logS: -2.91273	SlogP: 1.1591	Reactive groups: 0

Topological Properties
Globularity: 0.0755806	Sterimol/B1: 2.69834	Sterimol/B2: 3.419	Sterimol/B3: 3.47237
Sterimol/B4: 6.11765	Sterimol/L: 14.2758

Surface and Volume Properties
Accessible surface: 484.799	Positive charged surface: 221.521	Negative charged surface: 263.278	Volume: 259.75
Hydrophobic surface: 313.737	Hydrophilic surface: 171.062

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs00916868
CHEMDIV-ZINC03863284