MMsINC Database Search


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MMsINC code: MMs01345656

Type: Neutral
Formula: C₁₁H₈ClNO₂

SMILES:

Clc1ccc(cc1)CN1C(=O)C=CC1=O

InChI:

InChI=1/C11H8ClNO2/c12-9-3-1-8(2-4-9)7-13-10(14)5-6-11(13)15/h1-6H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.49811 kcal/mol

Physical Properties
Molecular Weight: 221.643 g/mol	logS: -3.20128	SlogP: 2.0314	Reactive groups: 1

Topological Properties
Globularity: 0.157046	Sterimol/B1: 2.79496	Sterimol/B2: 3.22583	Sterimol/B3: 3.96618
Sterimol/B4: 5.19149	Sterimol/L: 12.1707

Surface and Volume Properties
Accessible surface: 399.542	Positive charged surface: 171.852	Negative charged surface: 227.689	Volume: 191.625
Hydrophobic surface: 314.611	Hydrophilic surface: 84.931

Pharmacophoric Properties
Hydrogen bond donors: 0	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.