MMsINC Database Search


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MMsINC code: MMs02546054

Type: Neutral
Formula: C₁₃H₁₁ClO₃

SMILES:

Clc1cccc(OCc2oc(cc2)C=O)c1C

InChI:

InChI=1/C13H11ClO3/c1-9-12(14)3-2-4-13(9)16-8-11-6-5-10(7-15)17-11/h2-7H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2654 kcal/mol

Physical Properties
Molecular Weight: 250.681 g/mol	logS: -4.00852	SlogP: 3.89932	Reactive groups: 1

Topological Properties
Globularity: 0.0727707	Sterimol/B1: 2.08292	Sterimol/B2: 3.64858	Sterimol/B3: 4.26138
Sterimol/B4: 6.51146	Sterimol/L: 14.5956

Surface and Volume Properties
Accessible surface: 470.13	Positive charged surface: 242.685	Negative charged surface: 227.444	Volume: 225.125
Hydrophobic surface: 383.804	Hydrophilic surface: 86.326

Pharmacophoric Properties
Hydrogen bond donors: 0	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.