MMsINC Database Search


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MMsINC code: MMs00736615

Type: Neutral
Formula: C₁₅H₁₂Cl₂O₃

SMILES:

Clc1cc(cc(Cl)c1OC)C(Oc1cc(ccc1)C)=O

InChI:

InChI=1/C15H12Cl2O3/c1-9-4-3-5-11(6-9)20-15(18)10-7-12(16)14(19-2)13(17)8-10/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2656 kcal/mol

Physical Properties
Molecular Weight: 311.164 g/mol	logS: -5.49182	SlogP: 4.52962	Reactive groups: 0

Topological Properties
Globularity: 0.0537658	Sterimol/B1: 2.11372	Sterimol/B2: 3.0925	Sterimol/B3: 5.17339
Sterimol/B4: 5.7245	Sterimol/L: 16.3383

Surface and Volume Properties
Accessible surface: 535.095	Positive charged surface: 264.579	Negative charged surface: 270.516	Volume: 271.375
Hydrophobic surface: 496.777	Hydrophilic surface: 38.318

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.