MMsINC Database Search


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MMsINC code: MMs02672635

Type: Neutral
Formula: C₈H₈Cl₂O

SMILES:

Clc1cc(ccc1Cl)C(O)C

InChI:

InChI=1/C8H8Cl2O/c1-5(11)6-2-3-7(9)8(10)4-6/h2-5,11H,1H3/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0903 kcal/mol

Physical Properties
Molecular Weight: 191.057 g/mol	logS: -2.95169	SlogP: 3.1422	Reactive groups: 0

Topological Properties
Globularity: 0.11338	Sterimol/B1: 2.13842	Sterimol/B2: 3.60588	Sterimol/B3: 3.97772
Sterimol/B4: 4.91358	Sterimol/L: 11.2615

Surface and Volume Properties
Accessible surface: 356.167	Positive charged surface: 144.695	Negative charged surface: 211.472	Volume: 164.5
Hydrophobic surface: 290.916	Hydrophilic surface: 65.251

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.