MMsINC Database Search


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MMsINC code: MMs03169013

Type: Neutral
Formula: C₁₈H₁₉NO₅

SMILES:

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

InChI:

InChI=1/C18H19NO5/c20-9-14-15(21)16(22)17(23)18(24-14)19-12-7-3-1-5-10(12)11-6-2-4-8-13(11)19/h1-8,14-18,20-23H,9H2/t14-,15+,16+,17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.264 kcal/mol

Physical Properties
Molecular Weight: 329.352 g/mol	logS: -2.77752	SlogP: 0.8624	Reactive groups: 0

Topological Properties
Globularity: 0.21898	Sterimol/B1: 3.37559	Sterimol/B2: 4.53236	Sterimol/B3: 4.88997
Sterimol/B4: 7.96445	Sterimol/L: 13.0756

Surface and Volume Properties
Accessible surface: 544.145	Positive charged surface: 339.964	Negative charged surface: 193.325	Volume: 301.625
Hydrophobic surface: 382.954	Hydrophilic surface: 161.191

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.