MMsINC Database Search


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MMsINC code: MMs03407778

Type: Neutral
Formula: C₁₈H₁₈Cl₂O₄

SMILES:

Clc1cc(Cl)ccc1Oc1ccc(OC(C(OCCC)=O)C)cc1

InChI:

InChI=1/C18H18Cl2O4/c1-3-10-22-18(21)12(2)23-14-5-7-15(8-6-14)24-17-9-4-13(19)11-16(17)20/h4-9,11-12H,3,10H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8584 kcal/mol

Physical Properties
Molecular Weight: 369.244 g/mol	logS: -5.95091	SlogP: 5.5062	Reactive groups: 0

Topological Properties
Globularity: 0.0389624	Sterimol/B1: 3.12625	Sterimol/B2: 4.22273	Sterimol/B3: 4.31675
Sterimol/B4: 4.66046	Sterimol/L: 20.3232

Surface and Volume Properties
Accessible surface: 643.431	Positive charged surface: 330.269	Negative charged surface: 313.162	Volume: 330.25
Hydrophobic surface: 560.359	Hydrophilic surface: 83.072

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.