MMsINC Database Search


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MMsINC code: MMs03539398

Type: Neutral
Formula: C₈H₈Cl₂O

SMILES:

Clc1ccc(cc1)C(O)CCl

InChI:

InChI=1/C8H8Cl2O/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,11H,5H2/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7486 kcal/mol

Physical Properties
Molecular Weight: 191.057 g/mol	logS: -2.65547	SlogP: 2.7077	Reactive groups: 1

Topological Properties
Globularity: 0.106512	Sterimol/B1: 2.45771	Sterimol/B2: 2.86138	Sterimol/B3: 3.2538
Sterimol/B4: 4.95407	Sterimol/L: 12.4936

Surface and Volume Properties
Accessible surface: 360.691	Positive charged surface: 140.313	Negative charged surface: 220.377	Volume: 162.625
Hydrophobic surface: 251.965	Hydrophilic surface: 108.726

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.