MMsINC Database Search


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MMsINC code: MMs01517607

Type: Neutral
Formula: C₁₈H₁₅ClO₃

SMILES:

Clc1cc(cc(OCC)c1O)\C=C\1/Cc2c(cccc2)C/1=O

InChI:

InChI=1/C18H15ClO3/c1-2-22-16-9-11(8-15(19)18(16)21)7-13-10-12-5-3-4-6-14(12)17(13)20/h3-9,21H,2,10H2,1H3/b13-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0346 kcal/mol

Physical Properties
Molecular Weight: 314.768 g/mol	logS: -4.9069	SlogP: 4.26667	Reactive groups: 1

Topological Properties
Globularity: 0.0593698	Sterimol/B1: 2.14726	Sterimol/B2: 2.65661	Sterimol/B3: 3.83986
Sterimol/B4: 9.04485	Sterimol/L: 14.8883

Surface and Volume Properties
Accessible surface: 548.251	Positive charged surface: 292.926	Negative charged surface: 255.324	Volume: 288.75
Hydrophobic surface: 433.339	Hydrophilic surface: 114.912

Pharmacophoric Properties
Hydrogen bond donors: 1	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.