MMsINC Database Search


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MMsINC code: MMs00498756

Type: Ionized
Formula: C₁₀H₇Cl₂O₂-

SMILES:

ClC1(Cl)CC1c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C10H8Cl2O2/c11-10(12)5-8(10)6-1-3-7(4-2-6)9(13)14/h1-4,8H,5H2,(H,13,14)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2813 kcal/mol

Physical Properties
Molecular Weight: 230.07 g/mol	logS: -3.46145	SlogP: 2.1312	Reactive groups: 0

Topological Properties
Globularity: 0.0618906	Sterimol/B1: 2.43971	Sterimol/B2: 2.87152	Sterimol/B3: 4.24315
Sterimol/B4: 4.83527	Sterimol/L: 12.6772

Surface and Volume Properties
Accessible surface: 401.579	Positive charged surface: 136.129	Negative charged surface: 265.45	Volume: 192.625
Hydrophobic surface: 177.844	Hydrophilic surface: 223.735

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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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Parent related molecule:

MMs00498755
CHEMBLOCK-ZINC00107866