MMsINC Database Search


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MMsINC code: MMs02545003

Type: Neutral
Formula: C₁₅H₁₂Cl₂O₃

SMILES:

Clc1cccc(Cl)c1OCc1ccc(cc1)C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4213 kcal/mol

Physical Properties
Molecular Weight: 311.164 g/mol	logS: -5.05347	SlogP: 4.6254	Reactive groups: 0

Topological Properties
Globularity: 0.0173587	Sterimol/B1: 2.44174	Sterimol/B2: 3.34872	Sterimol/B3: 4.21328
Sterimol/B4: 5.27325	Sterimol/L: 17.1608

Surface and Volume Properties
Accessible surface: 526.053	Positive charged surface: 269.044	Negative charged surface: 257.009	Volume: 271.25
Hydrophobic surface: 473.083	Hydrophilic surface: 52.97

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.