MMsINC Database Search


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MMsINC code: MMs02628164

Type: Neutral
Formula: C₁₅H₁₂Cl₂O₃

SMILES:

Clc1ccc(Cl)cc1OCc1cc(ccc1OC)C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2966 kcal/mol

Physical Properties
Molecular Weight: 311.164 g/mol	logS: -4.72823	SlogP: 4.6599	Reactive groups: 1

Topological Properties
Globularity: 0.00865194	Sterimol/B1: 2.37578	Sterimol/B2: 2.37838	Sterimol/B3: 2.52484
Sterimol/B4: 8.54577	Sterimol/L: 14.0122

Surface and Volume Properties
Accessible surface: 528.905	Positive charged surface: 267.229	Negative charged surface: 261.676	Volume: 272.25
Hydrophobic surface: 458.807	Hydrophilic surface: 70.098

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.