MMsINC Database Search


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MMsINC code: MMs02893224

Type: Neutral
Formula: C₁₅H₁₂Cl₂O₃

SMILES:

Clc1cc(Cl)ccc1CC(=O)c1ccc(OC)cc1O

InChI:

InChI=1/C15H12Cl2O3/c1-20-11-4-5-12(15(19)8-11)14(18)6-9-2-3-10(16)7-13(9)17/h2-5,7-8,19H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2741 kcal/mol

Physical Properties
Molecular Weight: 311.164 g/mol	logS: -4.67617	SlogP: 4.13297	Reactive groups: 0

Topological Properties
Globularity: 0.0598641	Sterimol/B1: 2.29103	Sterimol/B2: 3.60447	Sterimol/B3: 4.4312
Sterimol/B4: 5.45454	Sterimol/L: 17.4984

Surface and Volume Properties
Accessible surface: 521.783	Positive charged surface: 262.116	Negative charged surface: 259.668	Volume: 267.875
Hydrophobic surface: 449.893	Hydrophilic surface: 71.89

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.