MMsINC Database Search


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MMsINC code: MMs02304199

Type: Neutral
Formula: C₁₅H₁₄Cl₂O₂

SMILES:

ClC1=C(CCC(Cl)(C)C)C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C15H14Cl2O2/c1-15(2,17)8-7-11-12(16)14(19)10-6-4-3-5-9(10)13(11)18/h3-6H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7674 kcal/mol

Physical Properties
Molecular Weight: 297.181 g/mol	logS: -4.99317	SlogP: 4.8849	Reactive groups: 1

Topological Properties
Globularity: 0.0685698	Sterimol/B1: 2.2328	Sterimol/B2: 3.91724	Sterimol/B3: 4.726
Sterimol/B4: 5.48455	Sterimol/L: 14.5586

Surface and Volume Properties
Accessible surface: 480.443	Positive charged surface: 223.228	Negative charged surface: 257.215	Volume: 265.625
Hydrophobic surface: 337.17	Hydrophilic surface: 143.273

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.