MMsINC Database Search


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MMsINC code: MMs02844398

Type: Neutral
Formula: C₁₇H₁₉NO₅

SMILES:

Oc1ccccc1C(OCC1=CNC(=O)C(CC)(CC)C1=O)=O

InChI:

InChI=1/C17H19NO5/c1-3-17(4-2)14(20)11(9-18-16(17)22)10-23-15(21)12-7-5-6-8-13(12)19/h5-9,19H,3-4,10H2,1-2H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1441 kcal/mol

Physical Properties
Molecular Weight: 317.341 g/mol	logS: -3.65548	SlogP: 1.9382	Reactive groups: 1

Topological Properties
Globularity: 0.11082	Sterimol/B1: 2.38118	Sterimol/B2: 4.17835	Sterimol/B3: 4.28511
Sterimol/B4: 7.30838	Sterimol/L: 15.3982

Surface and Volume Properties
Accessible surface: 545.583	Positive charged surface: 324.176	Negative charged surface: 221.407	Volume: 298.125
Hydrophobic surface: 348.574	Hydrophilic surface: 197.009

Pharmacophoric Properties
Hydrogen bond donors: 2	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.