MMsINC Database Search


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MMsINC code: MMs02107013

Type: Neutral
Formula: C₁₀H₁₀Cl₂O₂

SMILES:

Clc1cccc(Cl)c1OC(C(=O)C)C

InChI:

InChI=1/C10H10Cl2O2/c1-6(13)7(2)14-10-8(11)4-3-5-9(10)12/h3-5,7H,1-2H3/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7278 kcal/mol

Physical Properties
Molecular Weight: 233.094 g/mol	logS: -3.56976	SlogP: 3.3497	Reactive groups: 0

Topological Properties
Globularity: 0.0673504	Sterimol/B1: 2.49199	Sterimol/B2: 3.00527	Sterimol/B3: 3.76208
Sterimol/B4: 6.46318	Sterimol/L: 12.229

Surface and Volume Properties
Accessible surface: 398.512	Positive charged surface: 171.733	Negative charged surface: 226.779	Volume: 200.75
Hydrophobic surface: 345.46	Hydrophilic surface: 53.052

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.