MMsINC Database Search


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MMsINC code: MMs00526398

Type: Neutral
Formula: C₁₉H₂₃NO₅

SMILES:

Oc1ccccc1NC(CCC(OC)=O)=C1C(=O)CC(CC1=O)(C)C

InChI:

InChI=1/C19H23NO5/c1-19(2)10-15(22)18(16(23)11-19)13(8-9-17(24)25-3)20-12-6-4-5-7-14(12)21/h4-7,20-21H,8-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.43 kcal/mol

Physical Properties
Molecular Weight: 345.395 g/mol	logS: -3.37995	SlogP: 2.9696	Reactive groups: 1

Topological Properties
Globularity: 0.16364	Sterimol/B1: 4.1097	Sterimol/B2: 4.35129	Sterimol/B3: 6.5446
Sterimol/B4: 7.15153	Sterimol/L: 13.6423

Surface and Volume Properties
Accessible surface: 596.622	Positive charged surface: 404.465	Negative charged surface: 192.158	Volume: 329.75
Hydrophobic surface: 425.483	Hydrophilic surface: 171.139

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.