MMsINC Database Search


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MMsINC code: MMs00587392

Type: Neutral
Formula: C₁₈H₂₁NO₅

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)Nc1c(cc(O)cc1C)C

InChI:

InChI=1/C18H21NO5/c1-10-6-13(20)7-11(2)16(10)19-18(21)12-8-14(22-3)17(24-5)15(9-12)23-4/h6-9,20H,1-5H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.091 kcal/mol

Physical Properties
Molecular Weight: 331.368 g/mol	logS: -3.465	SlogP: 3.28714	Reactive groups: 0

Topological Properties
Globularity: 0.126125	Sterimol/B1: 2.41452	Sterimol/B2: 4.49809	Sterimol/B3: 6.91638
Sterimol/B4: 7.03795	Sterimol/L: 16.8736

Surface and Volume Properties
Accessible surface: 593.725	Positive charged surface: 444.326	Negative charged surface: 149.399	Volume: 317.625
Hydrophobic surface: 496.779	Hydrophilic surface: 96.946

Pharmacophoric Properties
Hydrogen bond donors: 2	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.