MMsINC Database Search


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MMsINC code: MMs00715531

Type: Neutral
Formula: C₁₈H₁₆Cl₂O₄

SMILES:

Clc1cc(Cl)ccc1OCCCC(Oc1ccc(cc1)C(=O)C)=O

InChI:

InChI=1/C18H16Cl2O4/c1-12(21)13-4-7-15(8-5-13)24-18(22)3-2-10-23-17-9-6-14(19)11-16(17)20/h4-9,11H,2-3,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1845 kcal/mol

Physical Properties
Molecular Weight: 367.228 g/mol	logS: -5.4403	SlogP: 4.9606	Reactive groups: 0

Topological Properties
Globularity: 0.0273288	Sterimol/B1: 2.39216	Sterimol/B2: 3.86609	Sterimol/B3: 4.41781
Sterimol/B4: 4.73952	Sterimol/L: 21.8205

Surface and Volume Properties
Accessible surface: 632.592	Positive charged surface: 303.304	Negative charged surface: 329.288	Volume: 324.375
Hydrophobic surface: 558.411	Hydrophilic surface: 74.181

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.