MMsINC Database Search


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MMsINC code: MMs02139967

Type: Neutral
Formula: C₁₄H₁₀Cl₂O₄

SMILES:

Clc1cc(Cl)ccc1-c1oc(cc1)C(=O)COC(=O)C

InChI:

InChI=1/C14H10Cl2O4/c1-8(17)19-7-12(18)14-5-4-13(20-14)10-3-2-9(15)6-11(10)16/h2-6H,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5965 kcal/mol

Physical Properties
Molecular Weight: 313.136 g/mol	logS: -5.72065	SlogP: 3.9992	Reactive groups: 0

Topological Properties
Globularity: 0.0347618	Sterimol/B1: 3.20177	Sterimol/B2: 3.45447	Sterimol/B3: 3.52608
Sterimol/B4: 5.93475	Sterimol/L: 16.8758

Surface and Volume Properties
Accessible surface: 526.21	Positive charged surface: 234.166	Negative charged surface: 292.044	Volume: 259.375
Hydrophobic surface: 438.688	Hydrophilic surface: 87.522

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.