MMsINC Database Search


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MMsINC code: MMs03021763

Type: Neutral
Formula: C₁₇H₂₁NO₆

SMILES:

O(C(=O)C)c1c(cc(cc1OC)CC=C)C(=O)NCCOC(=O)C

InChI:

InChI=1/C17H21NO6/c1-5-6-13-9-14(17(21)18-7-8-23-11(2)19)16(24-12(3)20)15(10-13)22-4/h5,9-10H,1,6-8H2,2-4H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8765 kcal/mol

Physical Properties
Molecular Weight: 335.356 g/mol	logS: -3.82205	SlogP: 1.64187	Reactive groups: 0

Topological Properties
Globularity: 0.0879543	Sterimol/B1: 2.17374	Sterimol/B2: 5.34049	Sterimol/B3: 5.65437
Sterimol/B4: 7.97671	Sterimol/L: 15.9163

Surface and Volume Properties
Accessible surface: 634.578	Positive charged surface: 433.029	Negative charged surface: 201.55	Volume: 317.75
Hydrophobic surface: 476.941	Hydrophilic surface: 157.637

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.