MMsINC Database Search


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MMsINC code: MMs02332547

Type: Neutral
Formula: C₁₅H₂₁NO₆

SMILES:

O1C(CO)C(O)C(O)C1Nc1cc(C)c(cc1C(OC)=O)C

InChI:

InChI=1/C15H21NO6/c1-7-4-9(15(20)21-3)10(5-8(7)2)16-14-13(19)12(18)11(6-17)22-14/h4-5,11-14,16-19H,6H2,1-3H3/t11-,12+,13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.07 kcal/mol

Physical Properties
Molecular Weight: 311.334 g/mol	logS: -2.0755	SlogP: -0.05906	Reactive groups: 0

Topological Properties
Globularity: 0.116029	Sterimol/B1: 3.50923	Sterimol/B2: 4.19261	Sterimol/B3: 4.64682
Sterimol/B4: 8.30027	Sterimol/L: 14.0277

Surface and Volume Properties
Accessible surface: 570.526	Positive charged surface: 415.067	Negative charged surface: 155.459	Volume: 287.75
Hydrophobic surface: 384.815	Hydrophilic surface: 185.711

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.