MMsINC Database Search


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MMsINC code: MMs01565390

Type: Neutral
Formula: C₁₉H₁₈ClNO₅

SMILES:

Clc1cc(ccc1)C(NC(=O)COC(=O)c1cc2OCCOc2cc1)C

InChI:

InChI=1/C19H18ClNO5/c1-12(13-3-2-4-15(20)9-13)21-18(22)11-26-19(23)14-5-6-16-17(10-14)25-8-7-24-16/h2-6,9-10,12H,7-8,11H2,1H3,(H,21,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6301 kcal/mol

Physical Properties
Molecular Weight: 375.808 g/mol	logS: -5.01818	SlogP: 3.2409	Reactive groups: 0

Topological Properties
Globularity: 0.0281251	Sterimol/B1: 2.22488	Sterimol/B2: 2.50386	Sterimol/B3: 5.29149
Sterimol/B4: 6.77078	Sterimol/L: 20.4992

Surface and Volume Properties
Accessible surface: 647.855	Positive charged surface: 378.53	Negative charged surface: 269.325	Volume: 337
Hydrophobic surface: 529.46	Hydrophilic surface: 118.395

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.