MMsINC Database Search


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MMsINC code: MMs01360257

Type: Neutral
Formula: C₁₇H₁₉NO₆

SMILES:

o1cccc1CNC(=O)COC(=O)CCOc1ccc(OC)cc1

InChI:

InChI=1/C17H19NO6/c1-21-13-4-6-14(7-5-13)23-10-8-17(20)24-12-16(19)18-11-15-3-2-9-22-15/h2-7,9H,8,10-12H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5747 kcal/mol

Physical Properties
Molecular Weight: 333.34 g/mol	logS: -3.46777	SlogP: 2.1831	Reactive groups: 1

Topological Properties
Globularity: 0.012106	Sterimol/B1: 1.969	Sterimol/B2: 3.03212	Sterimol/B3: 3.46388
Sterimol/B4: 6.52419	Sterimol/L: 22.148

Surface and Volume Properties
Accessible surface: 639.916	Positive charged surface: 411.961	Negative charged surface: 227.955	Volume: 312.625
Hydrophobic surface: 512.096	Hydrophilic surface: 127.82

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.