MMsINC Database Search


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MMsINC code: MMs00074252

Type: Neutral
Formula: C₁₂H₁₀ClNO

SMILES:

Clc1cc2c3c([nH]c2cc1)C(=O)CCC3

InChI:

InChI=1/C12H10ClNO/c13-7-4-5-10-9(6-7)8-2-1-3-11(15)12(8)14-10/h4-6,14H,1-3H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.2905 kcal/mol

Physical Properties
Molecular Weight: 219.671 g/mol	logS: -3.13446	SlogP: 3.34027	Reactive groups: 0

Topological Properties
Globularity: 0.0349231	Sterimol/B1: 2.9008	Sterimol/B2: 2.9645	Sterimol/B3: 4.03232
Sterimol/B4: 4.65222	Sterimol/L: 12.1609

Surface and Volume Properties
Accessible surface: 401.108	Positive charged surface: 204.051	Negative charged surface: 191.247	Volume: 198.5
Hydrophobic surface: 327.232	Hydrophilic surface: 73.876

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.