MMsINC Database Search


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MMsINC code: MMs01338033

Type: Neutral
Formula: C₁₉H₂₁NO₅

SMILES:

O1c2c(cccc2)C(=O)C=C1C(OCC(=O)NC1CCC(CC1)C)=O

InChI:

InChI=1/C19H21NO5/c1-12-6-8-13(9-7-12)20-18(22)11-24-19(23)17-10-15(21)14-4-2-3-5-16(14)25-17/h2-5,10,12-13H,6-9,11H2,1H3,(H,20,22)/t12-,13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9868 kcal/mol

Physical Properties
Molecular Weight: 343.379 g/mol	logS: -5.34769	SlogP: 2.3837	Reactive groups: 1

Topological Properties
Globularity: 0.038243	Sterimol/B1: 2.49175	Sterimol/B2: 3.78566	Sterimol/B3: 5.39699
Sterimol/B4: 5.7825	Sterimol/L: 19.0556

Surface and Volume Properties
Accessible surface: 615.039	Positive charged surface: 388.744	Negative charged surface: 226.294	Volume: 323.75
Hydrophobic surface: 471.365	Hydrophilic surface: 143.674

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.