MMsINC Database Search


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MMsINC code: MMs01457027

Type: Neutral
Formula: C₁₉H₂₇NO₅

SMILES:

O(CC(OCC(=O)NC(CC)CC)=O)c1ccc(cc1OC)\C=C\C

InChI:

InChI=1/C19H27NO5/c1-5-8-14-9-10-16(17(11-14)23-4)24-13-19(22)25-12-18(21)20-15(6-2)7-3/h5,8-11,15H,6-7,12-13H2,1-4H3,(H,20,21)/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7273 kcal/mol

Physical Properties
Molecular Weight: 349.427 g/mol	logS: -4.55143	SlogP: 2.9551	Reactive groups: 1

Topological Properties
Globularity: 0.0300305	Sterimol/B1: 2.43253	Sterimol/B2: 2.9895	Sterimol/B3: 5.78086
Sterimol/B4: 8.33882	Sterimol/L: 20.7984

Surface and Volume Properties
Accessible surface: 686.797	Positive charged surface: 484.714	Negative charged surface: 202.083	Volume: 352.25
Hydrophobic surface: 541.053	Hydrophilic surface: 145.744

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.