MMsINC Database Search


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MMsINC code: MMs01752051

Type: Neutral
Formula: C₁₈H₁₅ClO₃

SMILES:

Clc1ccc(cc1)COc1ccc2c(OC(=O)C=C2C)c1C

InChI:

InChI=1/C18H15ClO3/c1-11-9-17(20)22-18-12(2)16(8-7-15(11)18)21-10-13-3-5-14(19)6-4-13/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.147 kcal/mol

Physical Properties
Molecular Weight: 314.768 g/mol	logS: -5.81444	SlogP: 4.81612	Reactive groups: 0

Topological Properties
Globularity: 0.0489083	Sterimol/B1: 2.04793	Sterimol/B2: 3.61406	Sterimol/B3: 3.62385
Sterimol/B4: 6.57477	Sterimol/L: 17.5383

Surface and Volume Properties
Accessible surface: 560.505	Positive charged surface: 284.095	Negative charged surface: 276.41	Volume: 292.625
Hydrophobic surface: 496.422	Hydrophilic surface: 64.083

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.