MMsINC Database Search


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MMsINC code: MMs01246900

Type: Neutral
Formula: C₁₈H₁₉NO₅

SMILES:

O(C)c1ccccc1NC(=O)COC(=O)c1ccc(OCC)cc1

InChI:

InChI=1/C18H19NO5/c1-3-23-14-10-8-13(9-11-14)18(21)24-12-17(20)19-15-6-4-5-7-16(15)22-2/h4-11H,3,12H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.944 kcal/mol

Physical Properties
Molecular Weight: 329.352 g/mol	logS: -4.19101	SlogP: 2.8894	Reactive groups: 0

Topological Properties
Globularity: 0.0181395	Sterimol/B1: 2.99813	Sterimol/B2: 3.48546	Sterimol/B3: 3.59861
Sterimol/B4: 6.44644	Sterimol/L: 19.6844

Surface and Volume Properties
Accessible surface: 621.762	Positive charged surface: 416.671	Negative charged surface: 205.091	Volume: 313
Hydrophobic surface: 503.482	Hydrophilic surface: 118.28

Pharmacophoric Properties
Hydrogen bond donors: 1	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.