MMsINC Database Search


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MMsINC code: MMs02547056

Type: Neutral
Formula: C₁₃H₈Cl₂O₂

SMILES:

Clc1cc(cc(Cl)c1)-c1cc(ccc1)C(O)=O

InChI:

InChI=1/C13H8Cl2O2/c14-11-5-10(6-12(15)7-11)8-2-1-3-9(4-8)13(16)17/h1-7H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.976 kcal/mol

Physical Properties
Molecular Weight: 267.111 g/mol	logS: -5.24924	SlogP: 4.3586	Reactive groups: 0

Topological Properties
Globularity: 6.51877e-07	Sterimol/B1: 2.09746	Sterimol/B2: 2.1028	Sterimol/B3: 2.52431
Sterimol/B4: 7.42968	Sterimol/L: 13.6143

Surface and Volume Properties
Accessible surface: 452.429	Positive charged surface: 148.501	Negative charged surface: 292.857	Volume: 227.25
Hydrophobic surface: 355.873	Hydrophilic surface: 96.556

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

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Ions/Tautomers related molecules

MMs02547057
OAKWOOD-ZINC02581027