MMsINC Database Search


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MMsINC code: MMs02358512

Type: Neutral
Formula: C₉H₉ClO₃

SMILES:

Clc1cc(C(OCC)=O)c(O)cc1

InChI:

InChI=1/C9H9ClO3/c1-2-13-9(12)7-5-6(10)3-4-8(7)11/h3-5,11H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2498 kcal/mol

Physical Properties
Molecular Weight: 200.621 g/mol	logS: -2.46616	SlogP: 2.2223	Reactive groups: 0

Topological Properties
Globularity: 0.0205903	Sterimol/B1: 2.40614	Sterimol/B2: 2.47464	Sterimol/B3: 4.74353
Sterimol/B4: 4.86596	Sterimol/L: 12.3713

Surface and Volume Properties
Accessible surface: 393.168	Positive charged surface: 214.996	Negative charged surface: 178.172	Volume: 176.875
Hydrophobic surface: 296.412	Hydrophilic surface: 96.756

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.