MMsINC Database Search


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MMsINC code: MMs00477432

Type: Neutral
Formula: C₁₀H₈ClNO₂

SMILES:

ClC=1C(=O)Nc2c(cccc2C)C=1O

InChI:

InChI=1/C10H8ClNO2/c1-5-3-2-4-6-8(5)12-10(14)7(11)9(6)13/h2-4H,1H3,(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3042 kcal/mol

Physical Properties
Molecular Weight: 209.632 g/mol	logS: -2.88057	SlogP: 2.52142	Reactive groups: 0

Topological Properties
Globularity: 0.0140744	Sterimol/B1: 2.10691	Sterimol/B2: 2.51238	Sterimol/B3: 3.39102
Sterimol/B4: 6.04203	Sterimol/L: 11.2381

Surface and Volume Properties
Accessible surface: 371.53	Positive charged surface: 180.881	Negative charged surface: 190.649	Volume: 177.5
Hydrophobic surface: 277.705	Hydrophilic surface: 93.825

Pharmacophoric Properties
Hydrogen bond donors: 2	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.