MMsINC Database Search


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MMsINC code: MMs00613857

Type: Neutral
Formula: C₁₆H₉ClO₃

SMILES:

Clc1ccccc1C1=C(O)C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C16H9ClO3/c17-12-8-4-3-7-11(12)13-14(18)9-5-1-2-6-10(9)15(19)16(13)20/h1-8,20H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.228 kcal/mol

Physical Properties
Molecular Weight: 284.698 g/mol	logS: -4.83522	SlogP: 3.6883	Reactive groups: 1

Topological Properties
Globularity: 0.0773571	Sterimol/B1: 2.74274	Sterimol/B2: 3.70286	Sterimol/B3: 4.24456
Sterimol/B4: 6.1026	Sterimol/L: 14.4127

Surface and Volume Properties
Accessible surface: 467.179	Positive charged surface: 217.182	Negative charged surface: 249.997	Volume: 249.375
Hydrophobic surface: 366.817	Hydrophilic surface: 100.362

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: no related molecules available.