MMsINC Database Search


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MMsINC code: MMs00619958

Type: Neutral
Formula: C₁₈H₁₅ClO₃

SMILES:

Clc1ccccc1COc1cc2OC(=O)C(C)=C(c2cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5053 kcal/mol

Physical Properties
Molecular Weight: 314.768 g/mol	logS: -5.67092	SlogP: 4.8978	Reactive groups: 0

Topological Properties
Globularity: 0.0066317	Sterimol/B1: 2.37757	Sterimol/B2: 2.52692	Sterimol/B3: 3.1078
Sterimol/B4: 6.48881	Sterimol/L: 17.2509

Surface and Volume Properties
Accessible surface: 543.737	Positive charged surface: 272.314	Negative charged surface: 271.423	Volume: 289.75
Hydrophobic surface: 480.167	Hydrophilic surface: 63.57

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.