MMsINC Database Search


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MMsINC code: MMs01256077

Type: Neutral
Formula: C₁₉H₁₉Cl₂NO₅

SMILES:

Clc1cc(Cl)ccc1CCNC(=O)COC(=O)c1ccc(OC)cc1OC

InChI:

InChI=1/C19H19Cl2NO5/c1-25-14-5-6-15(17(10-14)26-2)19(24)27-11-18(23)22-8-7-12-3-4-13(20)9-16(12)21/h3-6,9-10H,7-8,11H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7555 kcal/mol

Physical Properties
Molecular Weight: 412.269 g/mol	logS: -5.33789	SlogP: 3.52627	Reactive groups: 0

Topological Properties
Globularity: 0.0236498	Sterimol/B1: 1.969	Sterimol/B2: 3.52965	Sterimol/B3: 4.78471
Sterimol/B4: 8.80987	Sterimol/L: 21.2748

Surface and Volume Properties
Accessible surface: 698.927	Positive charged surface: 417.482	Negative charged surface: 281.445	Volume: 362.5
Hydrophobic surface: 598.586	Hydrophilic surface: 100.341

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.