MMsINC Database Search


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MMsINC code: MMs00275359

Type: Neutral
Formula: C₁₂H₁₀ClNO

SMILES:

Clc1nc2c(cc1C=O)cc(cc2)CC

InChI:

InChI=1/C12H10ClNO/c1-2-8-3-4-11-9(5-8)6-10(7-15)12(13)14-11/h3-7H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1631 kcal/mol

Physical Properties
Molecular Weight: 219.671 g/mol	logS: -4.01422	SlogP: 3.26307	Reactive groups: 1

Topological Properties
Globularity: 0.039046	Sterimol/B1: 2.08058	Sterimol/B2: 3.02545	Sterimol/B3: 3.44602
Sterimol/B4: 5.37305	Sterimol/L: 13.2613

Surface and Volume Properties
Accessible surface: 417.942	Positive charged surface: 219.981	Negative charged surface: 191.473	Volume: 204.125
Hydrophobic surface: 312.878	Hydrophilic surface: 105.064

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.