MMsINC Database Search


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MMsINC code: MMs00055713

Type: Neutral
Formula: C₁₆H₁₀ClNO₂

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7379 kcal/mol

Physical Properties
Molecular Weight: 283.714 g/mol	logS: -5.07229	SlogP: 4.2534	Reactive groups: 0

Topological Properties
Globularity: 0.000103774	Sterimol/B1: 2.1039	Sterimol/B2: 2.11304	Sterimol/B3: 3.75594
Sterimol/B4: 6.94698	Sterimol/L: 14.2056

Surface and Volume Properties
Accessible surface: 484.344	Positive charged surface: 211.911	Negative charged surface: 261.362	Volume: 253.625
Hydrophobic surface: 377.415	Hydrophilic surface: 106.929

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00055714
APOLLO-ZINC02756301