MMsINC Database Search


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MMsINC code: MMs00492265

Type: Neutral
Formula: C₁₂H₉ClO₃

SMILES:

Clc1cc(ccc1OC)-c1oc(cc1)C=O

InChI:

InChI=1/C12H9ClO3/c1-15-12-4-2-8(6-10(12)13)11-5-3-9(7-14)16-11/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8655 kcal/mol

Physical Properties
Molecular Weight: 236.654 g/mol	logS: -4.32241	SlogP: 3.4211	Reactive groups: 1

Topological Properties
Globularity: 0.00558159	Sterimol/B1: 2.37404	Sterimol/B2: 2.37508	Sterimol/B3: 3.62159
Sterimol/B4: 5.94805	Sterimol/L: 14.4878

Surface and Volume Properties
Accessible surface: 439.936	Positive charged surface: 242.43	Negative charged surface: 197.506	Volume: 211.125
Hydrophobic surface: 361.736	Hydrophilic surface: 78.2

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.