MMsINC Database Search


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MMsINC code: MMs01534056

Type: Neutral
Formula: C₁₀H₉ClO₃

SMILES:

Clc1cc(cc2OCCCOc12)C=O

InChI:

InChI=1/C10H9ClO3/c11-8-4-7(6-12)5-9-10(8)14-3-1-2-13-9/h4-6H,1-3H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9999 kcal/mol

Physical Properties
Molecular Weight: 212.632 g/mol	logS: -2.57665	SlogP: 2.3138	Reactive groups: 1

Topological Properties
Globularity: 0.0480629	Sterimol/B1: 2.33474	Sterimol/B2: 2.78063	Sterimol/B3: 3.0278
Sterimol/B4: 6.52283	Sterimol/L: 11.7014

Surface and Volume Properties
Accessible surface: 380.823	Positive charged surface: 228.835	Negative charged surface: 151.988	Volume: 183.625
Hydrophobic surface: 300.24	Hydrophilic surface: 80.583

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.