MMsINC Database Search


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MMsINC code: MMs00055714

Type: Ionized
Formula: C₁₆H₉ClNO₂-

SMILES:

Clc1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)[O-]

InChI:

InChI=1/C16H10ClNO2/c17-11-5-3-4-10(8-11)15-9-13(16(19)20)12-6-1-2-7-14(12)18-15/h1-9H,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3007 kcal/mol

Physical Properties
Molecular Weight: 282.706 g/mol	logS: -5.33274	SlogP: 2.9187	Reactive groups: 0

Topological Properties
Globularity: 0.0206123	Sterimol/B1: 2.98703	Sterimol/B2: 3.0173	Sterimol/B3: 3.60947
Sterimol/B4: 6.38257	Sterimol/L: 14.3542

Surface and Volume Properties
Accessible surface: 489.137	Positive charged surface: 192.223	Negative charged surface: 286.422	Volume: 254
Hydrophobic surface: 388.827	Hydrophilic surface: 100.31

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00055713
APOLLO-ZINC02756301