MMsINC Database Search


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MMsINC code: MMs02137103

Type: Neutral
Formula: C₁₈H₁₇NO₅

SMILES:

O1c2c(OCCC1)cccc2C(=O)NCc1cc2OCOc2cc1

InChI:

InChI=1/C18H17NO5/c20-18(13-3-1-4-15-17(13)22-8-2-7-21-15)19-10-12-5-6-14-16(9-12)24-11-23-14/h1,3-6,9H,2,7-8,10-11H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5846 kcal/mol

Physical Properties
Molecular Weight: 327.336 g/mol	logS: -3.70538	SlogP: 2.773	Reactive groups: 0

Topological Properties
Globularity: 0.0444783	Sterimol/B1: 2.46843	Sterimol/B2: 3.70128	Sterimol/B3: 3.91904
Sterimol/B4: 7.03609	Sterimol/L: 17.8171

Surface and Volume Properties
Accessible surface: 569.216	Positive charged surface: 391.15	Negative charged surface: 178.066	Volume: 296.75
Hydrophobic surface: 458.881	Hydrophilic surface: 110.335

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.