MMsINC Database Search


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MMsINC code: MMs03169015

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

O1C(CO)C(O)C(O)C1n1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C17H17NO4/c19-9-14-15(20)16(21)17(22-14)18-12-7-3-1-5-10(12)11-6-2-4-8-13(11)18/h1-8,14-17,19-21H,9H2/t14-,15+,16+,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.482 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -2.98006	SlogP: 1.5015	Reactive groups: 0

Topological Properties
Globularity: 0.125092	Sterimol/B1: 3.54191	Sterimol/B2: 3.85364	Sterimol/B3: 4.53018
Sterimol/B4: 7.68415	Sterimol/L: 13.5841

Surface and Volume Properties
Accessible surface: 508.36	Positive charged surface: 314.652	Negative charged surface: 182.851	Volume: 278.375
Hydrophobic surface: 380.559	Hydrophilic surface: 127.801

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.