MMsINC Database Search


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MMsINC code: MMs00106562

Type: Neutral
Formula: C₁₅H₁₅ClO₃

SMILES:

Clc1cc2C3=C(CCCC3)C(Oc2cc1OCC)=O

InChI:

InChI=1/C15H15ClO3/c1-2-18-14-8-13-11(7-12(14)16)9-5-3-4-6-10(9)15(17)19-13/h7-8H,2-6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2886 kcal/mol

Physical Properties
Molecular Weight: 278.735 g/mol	logS: -5.15863	SlogP: 3.9853	Reactive groups: 0

Topological Properties
Globularity: 0.0236083	Sterimol/B1: 2.94914	Sterimol/B2: 2.9504	Sterimol/B3: 4.95819
Sterimol/B4: 5.45433	Sterimol/L: 15.2279

Surface and Volume Properties
Accessible surface: 486.495	Positive charged surface: 294.866	Negative charged surface: 191.63	Volume: 254.875
Hydrophobic surface: 402.898	Hydrophilic surface: 83.597

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.