MMsINC Database Search


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MMsINC code: MMs00195900

Type: Neutral
Formula: C₁₉H₁₄Cl₂O₅

SMILES:

Clc1ccc(Cl)cc1-c1oc(cc1)C=C1C(OC2(OC1=O)CCCC2)=O

InChI:

InChI=1/C19H14Cl2O5/c20-11-3-5-15(21)13(9-11)16-6-4-12(24-16)10-14-17(22)25-19(26-18(14)23)7-1-2-8-19/h3-6,9-10H,1-2,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0011 kcal/mol

Physical Properties
Molecular Weight: 393.222 g/mol	logS: -7.46624	SlogP: 5.0071	Reactive groups: 0

Topological Properties
Globularity: 0.063849	Sterimol/B1: 2.3822	Sterimol/B2: 3.94509	Sterimol/B3: 3.99942
Sterimol/B4: 8.23807	Sterimol/L: 16.4055

Surface and Volume Properties
Accessible surface: 590.242	Positive charged surface: 288.53	Negative charged surface: 301.712	Volume: 329.375
Hydrophobic surface: 517.256	Hydrophilic surface: 72.986

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.