MMsINC Database Search


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MMsINC code: MMs02899770

Type: Neutral
Formula: C₂₂H₁₄Cl₂O₃

SMILES:

Clc1cc(ccc1Cl)COc1cc2OC(=O)C(=Cc2cc1)c1ccccc1

InChI:

InChI=1/C22H14Cl2O3/c23-19-9-6-14(10-20(19)24)13-26-17-8-7-16-11-18(15-4-2-1-3-5-15)22(25)27-21(16)12-17/h1-12H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.789 kcal/mol

Physical Properties
Molecular Weight: 397.257 g/mol	logS: -7.83535	SlogP: 6.2984	Reactive groups: 0

Topological Properties
Globularity: 0.0374074	Sterimol/B1: 3.41698	Sterimol/B2: 3.42144	Sterimol/B3: 3.714
Sterimol/B4: 4.72823	Sterimol/L: 21.7017

Surface and Volume Properties
Accessible surface: 649.495	Positive charged surface: 284.904	Negative charged surface: 364.592	Volume: 349.25
Hydrophobic surface: 584.393	Hydrophilic surface: 65.102

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.