MMsINC Database Search


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MMsINC code: MMs02366756

Type: Neutral
Formula: C₉H₉ClO₄

SMILES:

Clc1cc(C(O)=O)c(OC)cc1OC

InChI:

InChI=1/C9H9ClO4/c1-13-7-4-8(14-2)6(10)3-5(7)9(11)12/h3-4H,1-2H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.397 kcal/mol

Physical Properties
Molecular Weight: 216.62 g/mol	logS: -2.18933	SlogP: 2.0554	Reactive groups: 0

Topological Properties
Globularity: 0.024098	Sterimol/B1: 2.37338	Sterimol/B2: 2.3803	Sterimol/B3: 2.51532
Sterimol/B4: 8.68997	Sterimol/L: 12.0175

Surface and Volume Properties
Accessible surface: 396.328	Positive charged surface: 256.425	Negative charged surface: 139.903	Volume: 184.375
Hydrophobic surface: 295.609	Hydrophilic surface: 100.719

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02366757
NCID-ZINC01759945