MMsINC Database Search


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MMsINC code: MMs01421986

Type: Neutral
Formula: C₁₉H₁₇Cl₂NO₅

SMILES:

Clc1cc(Cl)ccc1CCNC(=O)COC(=O)COc1ccc(cc1)C=O

InChI:

InChI=1/C19H17Cl2NO5/c20-15-4-3-14(17(21)9-15)7-8-22-18(24)11-27-19(25)12-26-16-5-1-13(10-23)2-6-16/h1-6,9-10H,7-8,11-12H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5083 kcal/mol

Physical Properties
Molecular Weight: 410.253 g/mol	logS: -5.32006	SlogP: 3.08677	Reactive groups: 1

Topological Properties
Globularity: 0.0190319	Sterimol/B1: 3.29698	Sterimol/B2: 3.70609	Sterimol/B3: 4.64209
Sterimol/B4: 5.00885	Sterimol/L: 24.0949

Surface and Volume Properties
Accessible surface: 692.542	Positive charged surface: 351.419	Negative charged surface: 341.123	Volume: 356.5
Hydrophobic surface: 527.248	Hydrophilic surface: 165.294

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.