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ACROSORGANICS-ZINC00156492

MMsINC code: MMs00005428

Type: Neutral
Formula: C₇H₄Cl₂O₃

SMILES:

Clc1cc(cc(Cl)c1O)C(O)=O

InChI:

InChI=1/C7H4Cl2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9255 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 207.012 g/mol	logS: -2.46091	SlogP: 2.3972	Reactive groups: 0

Topological Properties
Globularity: 0.00745636	Sterimol/B1: 2.12127	Sterimol/B2: 2.18487	Sterimol/B3: 3.30276
Sterimol/B4: 6.17039	Sterimol/L: 10.4

Surface and Volume Properties
Accessible surface: 350.032	Positive charged surface: 127.177	Negative charged surface: 222.855	Volume: 153.25
Hydrophobic surface: 212.248	Hydrophilic surface: 137.784

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00005429
ACROSORGANICS-ZINC00156492