MMsINC Database Search


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MMsINC code: MMs01429821

Type: Neutral
Formula: C₁₄H₁₀Cl₂O₄

SMILES:

Clc1cccc(Cl)c1COC(=O)c1ccc(O)cc1O

InChI:

InChI=1/C14H10Cl2O4/c15-11-2-1-3-12(16)10(11)7-20-14(19)9-5-4-8(17)6-13(9)18/h1-6,17-18H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0799 kcal/mol

Physical Properties
Molecular Weight: 313.136 g/mol	logS: -4.27919	SlogP: 4.028	Reactive groups: 0

Topological Properties
Globularity: 0.0799959	Sterimol/B1: 3.26675	Sterimol/B2: 4.51656	Sterimol/B3: 4.92728
Sterimol/B4: 5.19501	Sterimol/L: 14.7346

Surface and Volume Properties
Accessible surface: 508.444	Positive charged surface: 232.509	Negative charged surface: 275.935	Volume: 258.875
Hydrophobic surface: 383.582	Hydrophilic surface: 124.862

Pharmacophoric Properties
Hydrogen bond donors: 2	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.