MMsINC Database Search


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MMsINC code: MMs01926510

Type: Neutral
Formula: C₁₈H₁₂Cl₂O₅

SMILES:

Clc1cccc(Cl)c1\C=C/1\Oc2c(ccc(OCC(OC)=O)c2)C\1=O

InChI:

InChI=1/C18H12Cl2O5/c1-23-17(21)9-24-10-5-6-11-15(7-10)25-16(18(11)22)8-12-13(19)3-2-4-14(12)20/h2-8H,9H2,1H3/b16-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.322 kcal/mol

Physical Properties
Molecular Weight: 379.195 g/mol	logS: -6.47562	SlogP: 4.1614	Reactive groups: 1

Topological Properties
Globularity: 0.0238869	Sterimol/B1: 3.24642	Sterimol/B2: 3.70483	Sterimol/B3: 4.35849
Sterimol/B4: 6.8673	Sterimol/L: 18.8799

Surface and Volume Properties
Accessible surface: 601.756	Positive charged surface: 315.957	Negative charged surface: 285.799	Volume: 317.625
Hydrophobic surface: 500.927	Hydrophilic surface: 100.829

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.