MMsINC Database Search


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MMsINC code: MMs00000678

Type: Neutral
Formula: C₁₀H₈ClNO₂

SMILES:

Clc1cc2[nH]c(cc2cc1)C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.1762 kcal/mol

Physical Properties
Molecular Weight: 209.632 g/mol	logS: -2.94372	SlogP: 2.6079	Reactive groups: 0

Topological Properties
Globularity: 0.00727333	Sterimol/B1: 2.37484	Sterimol/B2: 2.37527	Sterimol/B3: 3.5745
Sterimol/B4: 4.31191	Sterimol/L: 13.5514

Surface and Volume Properties
Accessible surface: 397.764	Positive charged surface: 206.541	Negative charged surface: 185.685	Volume: 185.5
Hydrophobic surface: 325.556	Hydrophilic surface: 72.208

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