MMsINC Database Search


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MMsINC code: MMs01392048

Type: Neutral
Formula: C₁₈H₂₃NO₆

SMILES:

O(C)c1cc(C(OCC(=O)C)=O)c(NC(=O)C2CCCC2)cc1OC

InChI:

InChI=1/C18H23NO6/c1-11(20)10-25-18(22)13-8-15(23-2)16(24-3)9-14(13)19-17(21)12-6-4-5-7-12/h8-9,12H,4-7,10H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7485 kcal/mol

Physical Properties
Molecular Weight: 349.383 g/mol	logS: -3.74747	SlogP: 2.5783	Reactive groups: 1

Topological Properties
Globularity: 0.0427427	Sterimol/B1: 2.06723	Sterimol/B2: 3.04741	Sterimol/B3: 3.33519
Sterimol/B4: 11.974	Sterimol/L: 15.2516

Surface and Volume Properties
Accessible surface: 628.914	Positive charged surface: 486.674	Negative charged surface: 142.239	Volume: 329.375
Hydrophobic surface: 520.517	Hydrophilic surface: 108.397

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.