MMsINC Database Search


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MMsINC code: MMs01349893

Type: Neutral
Formula: C₁₆H₁₂Cl₂O₄

SMILES:

Clc1cc(Cl)ccc1CC(Oc1ccc(cc1)C(OC)=O)=O

InChI:

InChI=1/C16H12Cl2O4/c1-21-16(20)10-3-6-13(7-4-10)22-15(19)8-11-2-5-12(17)9-14(11)18/h2-7,9H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2979 kcal/mol

Physical Properties
Molecular Weight: 339.174 g/mol	logS: -5.41072	SlogP: 3.92807	Reactive groups: 0

Topological Properties
Globularity: 0.0737299	Sterimol/B1: 3.136	Sterimol/B2: 3.75075	Sterimol/B3: 4.54105
Sterimol/B4: 5.10952	Sterimol/L: 17.7576

Surface and Volume Properties
Accessible surface: 563.509	Positive charged surface: 284.059	Negative charged surface: 279.45	Volume: 289.375
Hydrophobic surface: 495.549	Hydrophilic surface: 67.96

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.