MMsINC Database Search


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MMsINC code: MMs01550854

Type: Neutral
Formula: C₁₇H₁₃Cl₂NO₅

SMILES:

Clc1cc(Cl)ccc1OCC(=O)Nc1cc2OCOc2cc1C(=O)C

InChI:

InChI=1/C17H13Cl2NO5/c1-9(21)11-5-15-16(25-8-24-15)6-13(11)20-17(22)7-23-14-3-2-10(18)4-12(14)19/h2-6H,7-8H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.558 kcal/mol

Physical Properties
Molecular Weight: 382.199 g/mol	logS: -5.16764	SlogP: 3.9422	Reactive groups: 0

Topological Properties
Globularity: 0.0234219	Sterimol/B1: 2.30439	Sterimol/B2: 3.03114	Sterimol/B3: 3.38383
Sterimol/B4: 8.33137	Sterimol/L: 18.1488

Surface and Volume Properties
Accessible surface: 600.336	Positive charged surface: 301.889	Negative charged surface: 298.447	Volume: 312.75
Hydrophobic surface: 473.707	Hydrophilic surface: 126.629

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.