MMsINC Database Search


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MMsINC code: MMs03744008

Type: Neutral
Formula: C₁₈H₂₀N₂O₅

SMILES:

O(C)c1cc(ccc1)C(=O)NC(C(=O)Nc1ccc(OC)cc1)CO

InChI:

InChI=1/C18H20N2O5/c1-24-14-8-6-13(7-9-14)19-18(23)16(11-21)20-17(22)12-4-3-5-15(10-12)25-2/h3-10,16,21H,11H2,1-2H3,(H,19,23)(H,20,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.048 kcal/mol

Physical Properties
Molecular Weight: 344.367 g/mol	logS: -3.42566	SlogP: 1.4332	Reactive groups: 0

Topological Properties
Globularity: 0.0284978	Sterimol/B1: 2.96412	Sterimol/B2: 3.3046	Sterimol/B3: 3.51445
Sterimol/B4: 6.19451	Sterimol/L: 21.1179

Surface and Volume Properties
Accessible surface: 621.686	Positive charged surface: 427.809	Negative charged surface: 193.878	Volume: 322.75
Hydrophobic surface: 491.453	Hydrophilic surface: 130.233

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.