MMsINC Database Search


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MMsINC code: MMs02218050

Type: Neutral
Formula: C₁₇H₂₃NO₄

SMILES:

O(C)C=1c2c(N(C)C(=O)C=1CC(O)C(C)C)c(OC)ccc2

InChI:

InChI=1/C17H23NO4/c1-10(2)13(19)9-12-16(22-5)11-7-6-8-14(21-4)15(11)18(3)17(12)20/h6-8,10,13,19H,9H2,1-5H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6702 kcal/mol

Physical Properties
Molecular Weight: 305.374 g/mol	logS: -2.66571	SlogP: 2.4361	Reactive groups: 0

Topological Properties
Globularity: 0.0655647	Sterimol/B1: 3.1684	Sterimol/B2: 3.87934	Sterimol/B3: 4.70766
Sterimol/B4: 5.55291	Sterimol/L: 15.2642

Surface and Volume Properties
Accessible surface: 535.491	Positive charged surface: 418.031	Negative charged surface: 117.46	Volume: 303
Hydrophobic surface: 441.675	Hydrophilic surface: 93.816

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.