MMsINC Database Search


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MMsINC code: MMs00042809

Type: Neutral
Formula: C₁₈H₁₉NO₅

SMILES:

O(C)c1ccc(cc1)-c1c(C(OC)=O)c(nc(C)c1C(OC)=O)C

InChI:

InChI=1/C18H19NO5/c1-10-14(17(20)23-4)16(12-6-8-13(22-3)9-7-12)15(11(2)19-10)18(21)24-5/h6-9H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9603 kcal/mol

Physical Properties
Molecular Weight: 329.352 g/mol	logS: -3.99374	SlogP: 2.94724	Reactive groups: 0

Topological Properties
Globularity: 0.108419	Sterimol/B1: 3.46472	Sterimol/B2: 3.48464	Sterimol/B3: 3.95563
Sterimol/B4: 9.48474	Sterimol/L: 14.477

Surface and Volume Properties
Accessible surface: 573.931	Positive charged surface: 426.393	Negative charged surface: 145.852	Volume: 314.875
Hydrophobic surface: 503.067	Hydrophilic surface: 70.864

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.