MMsINC Database Search


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MMsINC code: MMs01785509

Type: Neutral
Formula: C₂₁H₁₉Cl₂NO₅

SMILES:

Clc1cc(Cl)ccc1OC1=COc2c(ccc(OC(=O)C(N)C(CC)C)c2)C1=O

InChI:

InChI=1/C21H19Cl2NO5/c1-3-11(2)19(24)21(26)28-13-5-6-14-17(9-13)27-10-18(20(14)25)29-16-7-4-12(22)8-15(16)23/h4-11,19H,3,24H2,1-2H3/t11-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.038 kcal/mol

Physical Properties
Molecular Weight: 436.291 g/mol	logS: -7.0526	SlogP: 4.7677	Reactive groups: 1

Topological Properties
Globularity: 0.0336972	Sterimol/B1: 3.61444	Sterimol/B2: 3.6226	Sterimol/B3: 3.66126
Sterimol/B4: 5.67492	Sterimol/L: 21.0839

Surface and Volume Properties
Accessible surface: 692.818	Positive charged surface: 332.383	Negative charged surface: 360.435	Volume: 379
Hydrophobic surface: 545.856	Hydrophilic surface: 146.962

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.