MMsINC Database Search


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MMsINC code: MMs00624089

Type: Neutral
Formula: C₁₅H₁₅ClO₃

SMILES:

ClC(COc1cc2OC(=O)C(CC)=C(c2cc1)C)=C

InChI:

InChI=1/C15H15ClO3/c1-4-12-10(3)13-6-5-11(18-8-9(2)16)7-14(13)19-15(12)17/h5-7H,2,4,8H2,1,3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.977 kcal/mol

Physical Properties
Molecular Weight: 278.735 g/mol	logS: -5.01101	SlogP: 4.0293	Reactive groups: 0

Topological Properties
Globularity: 0.0398696	Sterimol/B1: 2.16907	Sterimol/B2: 4.25896	Sterimol/B3: 4.29886
Sterimol/B4: 4.57813	Sterimol/L: 16.5032

Surface and Volume Properties
Accessible surface: 510.385	Positive charged surface: 264.996	Negative charged surface: 245.389	Volume: 259.5
Hydrophobic surface: 386.801	Hydrophilic surface: 123.584

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.