MMsINC Database Search


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MMsINC code: MMs00584248

Type: Neutral
Formula: C₁₅H₁₂Cl₂O₃

SMILES:

Clc1ccccc1OC(=O)COc1ccc(Cl)cc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.593 kcal/mol

Physical Properties
Molecular Weight: 311.164 g/mol	logS: -5.20481	SlogP: 4.28622	Reactive groups: 0

Topological Properties
Globularity: 0.0567291	Sterimol/B1: 2.04992	Sterimol/B2: 3.53574	Sterimol/B3: 4.96747
Sterimol/B4: 6.59906	Sterimol/L: 17.3737

Surface and Volume Properties
Accessible surface: 530.451	Positive charged surface: 235.987	Negative charged surface: 294.464	Volume: 270.5
Hydrophobic surface: 499.158	Hydrophilic surface: 31.293

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.