MMsINC Database Search


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MMsINC code: MMs01412249

Type: Neutral
Formula: C₁₈H₁₈ClNO₅

SMILES:

Clc1cc(NC(=O)C(OC(=O)COc2ccccc2)C)c(OC)cc1

InChI:

InChI=1/C18H18ClNO5/c1-12(25-17(21)11-24-14-6-4-3-5-7-14)18(22)20-15-10-13(19)8-9-16(15)23-2/h3-10,12H,11H2,1-2H3,(H,20,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.987 kcal/mol

Physical Properties
Molecular Weight: 363.797 g/mol	logS: -4.95174	SlogP: 3.2978	Reactive groups: 1

Topological Properties
Globularity: 0.0518817	Sterimol/B1: 2.10318	Sterimol/B2: 3.6205	Sterimol/B3: 6.27817
Sterimol/B4: 7.34431	Sterimol/L: 18.9713

Surface and Volume Properties
Accessible surface: 638.406	Positive charged surface: 366.562	Negative charged surface: 271.844	Volume: 328.375
Hydrophobic surface: 532.751	Hydrophilic surface: 105.655

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.