MMsINC Database Search


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MMsINC code: MMs02545338

Type: Neutral
Formula: C₁₅H₁₂Cl₂O₃

SMILES:

Clc1cccc(Cl)c1OCc1cc(ccc1)C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4671 kcal/mol

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

Topological Properties
Globularity: 0.0164079	Sterimol/B1: 2.38794	Sterimol/B2: 3.14219	Sterimol/B3: 3.31066
Sterimol/B4: 6.55549	Sterimol/L: 16.6671

Surface and Volume Properties
Accessible surface: 524.085	Positive charged surface: 267.808	Negative charged surface: 256.277	Volume: 270.625
Hydrophobic surface: 470.923	Hydrophilic surface: 53.162

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.