MMsINC Database Search


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MMsINC code: MMs00494672

Type: Neutral
Formula: C₁₅H₁₃ClO₃

SMILES:

Clc1ccccc1COc1ccc(cc1OC)C=O

InChI:

InChI=1/C15H13ClO3/c1-18-15-8-11(9-17)6-7-14(15)19-10-12-4-2-3-5-13(12)16/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2251 kcal/mol

Physical Properties
Molecular Weight: 276.719 g/mol	logS: -3.99394	SlogP: 4.0065	Reactive groups: 1

Topological Properties
Globularity: 0.00789441	Sterimol/B1: 2.37296	Sterimol/B2: 2.37783	Sterimol/B3: 2.49038
Sterimol/B4: 7.99963	Sterimol/L: 15.0443

Surface and Volume Properties
Accessible surface: 504.686	Positive charged surface: 286.689	Negative charged surface: 217.997	Volume: 258.25
Hydrophobic surface: 433.112	Hydrophilic surface: 71.574

Pharmacophoric Properties
Hydrogen bond donors: 0	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.