MMsINC Database Search


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MMsINC code: MMs00072429

Type: Neutral
Formula: C₁₆H₂₀N₂O₅

SMILES:

O(C)c1c(OC)cc(cc1OC)C1NC(=O)NC(C)=C1C(=O)C

InChI:

InChI=1/C16H20N2O5/c1-8-13(9(2)19)14(18-16(20)17-8)10-6-11(21-3)15(23-5)12(7-10)22-4/h6-7,14H,1-5H3,(H2,17,18,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0376 kcal/mol

Physical Properties
Molecular Weight: 320.345 g/mol	logS: -2.59924	SlogP: 2.0248	Reactive groups: 1

Topological Properties
Globularity: 0.220555	Sterimol/B1: 2.28489	Sterimol/B2: 5.1686	Sterimol/B3: 5.89148
Sterimol/B4: 6.28574	Sterimol/L: 13.0835

Surface and Volume Properties
Accessible surface: 546.262	Positive charged surface: 404.945	Negative charged surface: 141.316	Volume: 298.375
Hydrophobic surface: 408.441	Hydrophilic surface: 137.821

Pharmacophoric Properties
Hydrogen bond donors: 2	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.