MMsINC Database Search


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MMsINC code: MMs00981912

Type: Neutral
Formula: C₁₇H₂₃NO₆

SMILES:

O1C(C(CC1=O)C(=O)NCCCOC)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C17H23NO6/c1-21-8-4-7-18-17(20)12-10-15(19)24-16(12)11-5-6-13(22-2)14(9-11)23-3/h5-6,9,12,16H,4,7-8,10H2,1-3H3,(H,18,20)/t12-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2497 kcal/mol

Physical Properties
Molecular Weight: 337.372 g/mol	logS: -2.17159	SlogP: 1.5562	Reactive groups: 0

Topological Properties
Globularity: 0.275798	Sterimol/B1: 3.73321	Sterimol/B2: 4.07399	Sterimol/B3: 5.46885
Sterimol/B4: 7.51941	Sterimol/L: 15.9058

Surface and Volume Properties
Accessible surface: 583.972	Positive charged surface: 456.845	Negative charged surface: 127.127	Volume: 320.5
Hydrophobic surface: 460.839	Hydrophilic surface: 123.133

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.