MMsINC Database Search


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MMsINC code: MMs02114330

Type: Ionized
Formula: C₁₄H₉Cl₂O₃-

SMILES:

Clc1cc(ccc1Cl)COc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C14H10Cl2O3/c15-12-6-1-9(7-13(12)16)8-19-11-4-2-10(3-5-11)14(17)18/h1-7H,8H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3977 kcal/mol

Physical Properties
Molecular Weight: 296.129 g/mol	logS: -4.90159	SlogP: 3.2023	Reactive groups: 0

Topological Properties
Globularity: 0.0340658	Sterimol/B1: 2.55356	Sterimol/B2: 2.84087	Sterimol/B3: 3.38028
Sterimol/B4: 5.00878	Sterimol/L: 16.7669

Surface and Volume Properties
Accessible surface: 503.294	Positive charged surface: 186.318	Negative charged surface: 316.975	Volume: 251.625
Hydrophobic surface: 406.738	Hydrophilic surface: 96.556

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02114329
KEYORGANICS-ZINC03884421