MMsINC Database Search


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MMsINC code: MMs00446295

Type: Neutral
Formula: C₁₀H₈ClNO₂

SMILES:

ClC=1C(=O)N(c2c(cccc2)C=1O)C

InChI:

InChI=1/C10H8ClNO2/c1-12-7-5-3-2-4-6(7)9(13)8(11)10(12)14/h2-5,13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.885 kcal/mol

Physical Properties
Molecular Weight: 209.632 g/mol	logS: -2.61411	SlogP: 2.2373	Reactive groups: 0

Topological Properties
Globularity: 0.016897	Sterimol/B1: 1.969	Sterimol/B2: 2.09957	Sterimol/B3: 2.5132
Sterimol/B4: 7.3713	Sterimol/L: 10.7344

Surface and Volume Properties
Accessible surface: 365.073	Positive charged surface: 195.145	Negative charged surface: 169.929	Volume: 178.75
Hydrophobic surface: 294.646	Hydrophilic surface: 70.427

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.