MMsINC Database Search


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MMsINC code: MMs02463971

Type: Neutral
Formula: C₁₇H₁₉NO₆

SMILES:

O1C(CO)C(OC(=O)C)C(OC(=O)C)C1n1c2c(cccc2)cc1

InChI:

InChI=1/C17H19NO6/c1-10(20)22-15-14(9-19)24-17(16(15)23-11(2)21)18-8-7-12-5-3-4-6-13(12)18/h3-8,14-17,19H,9H2,1-2H3/t14-,15+,16+,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7014 kcal/mol

Physical Properties
Molecular Weight: 333.34 g/mol	logS: -2.36952	SlogP: 1.4899	Reactive groups: 0

Topological Properties
Globularity: 0.155621	Sterimol/B1: 3.41991	Sterimol/B2: 4.0837	Sterimol/B3: 4.48764
Sterimol/B4: 6.85511	Sterimol/L: 15.1363

Surface and Volume Properties
Accessible surface: 548.171	Positive charged surface: 344.731	Negative charged surface: 200.486	Volume: 307
Hydrophobic surface: 420.449	Hydrophilic surface: 127.722

Pharmacophoric Properties
Hydrogen bond donors: 1	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.