MMsINC Database Search


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MMsINC code: MMs00052067

Type: Neutral
Formula: C₁₃H₈Cl₂O₂

SMILES:

Clc1cc(ccc1Cl)-c1ccc(cc1)C(O)=O

InChI:

InChI=1/C13H8Cl2O2/c14-11-6-5-10(7-12(11)15)8-1-3-9(4-2-8)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)=60.6847 kcal/mol

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

Topological Properties
Globularity: 4.1426e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10289	Sterimol/B3: 3.27901
Sterimol/B4: 5.06347	Sterimol/L: 15.2674

Surface and Volume Properties
Accessible surface: 443.856	Positive charged surface: 156.229	Negative charged surface: 276.556	Volume: 226
Hydrophobic surface: 349.925	Hydrophilic surface: 93.931

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

MMs00052068
APOLLO-ZINC02386679