MMsINC Database Search


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MMsINC code: MMs01436410

Type: Neutral
Formula: C₁₉H₂₃NO₅

SMILES:

O(CCOC(=O)c1c(C)c([nH]c1C)C(OCC)=O)c1cc(ccc1)C

InChI:

InChI=1/C19H23NO5/c1-5-23-19(22)17-13(3)16(14(4)20-17)18(21)25-10-9-24-15-8-6-7-12(2)11-15/h6-8,11,20H,5,9-10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9487 kcal/mol

Physical Properties
Molecular Weight: 345.395 g/mol	logS: -3.86419	SlogP: 3.35246	Reactive groups: 0

Topological Properties
Globularity: 0.0704753	Sterimol/B1: 2.67117	Sterimol/B2: 3.47237	Sterimol/B3: 5.73963
Sterimol/B4: 7.70272	Sterimol/L: 18.5432

Surface and Volume Properties
Accessible surface: 675.224	Positive charged surface: 437.212	Negative charged surface: 238.012	Volume: 341.125
Hydrophobic surface: 550.044	Hydrophilic surface: 125.18

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.