MMsINC Database Search


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MMsINC code: MMs03245600

Type: Neutral
Formula: C₁₇H₂₅NO₆

SMILES:

Oc1cc(ccc1O)CC(N)(C(OCCOC(=O)C(C)(C)C)=O)C

InChI:

InChI=1/C17H25NO6/c1-16(2,3)14(21)23-7-8-24-15(22)17(4,18)10-11-5-6-12(19)13(20)9-11/h5-6,9,19-20H,7-8,10,18H2,1-4H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0737 kcal/mol

Physical Properties
Molecular Weight: 339.388 g/mol	logS: -2.14359	SlogP: 1.49017	Reactive groups: 0

Topological Properties
Globularity: 0.0748283	Sterimol/B1: 3.21123	Sterimol/B2: 3.31472	Sterimol/B3: 4.61333
Sterimol/B4: 6.11738	Sterimol/L: 18.0607

Surface and Volume Properties
Accessible surface: 620.167	Positive charged surface: 420.042	Negative charged surface: 200.125	Volume: 325.875
Hydrophobic surface: 369.803	Hydrophilic surface: 250.364

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.