MMsINC Database Search


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MMsINC code: MMs01628851

Type: Neutral
Formula: C₁₉H₁₉NO₅

SMILES:

O1c2c(OCC1CNC(=O)COc1cc(ccc1)C(=O)C)cccc2

InChI:

InChI=1/C19H19NO5/c1-13(21)14-5-4-6-15(9-14)23-12-19(22)20-10-16-11-24-17-7-2-3-8-18(17)25-16/h2-9,16H,10-12H2,1H3,(H,20,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7471 kcal/mol

Physical Properties
Molecular Weight: 341.363 g/mol	logS: -3.96404	SlogP: 2.2242	Reactive groups: 0

Topological Properties
Globularity: 0.0148271	Sterimol/B1: 2.4322	Sterimol/B2: 3.3164	Sterimol/B3: 4.742
Sterimol/B4: 4.7597	Sterimol/L: 20.8133

Surface and Volume Properties
Accessible surface: 633.561	Positive charged surface: 393.18	Negative charged surface: 240.381	Volume: 322.625
Hydrophobic surface: 517.628	Hydrophilic surface: 115.933

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.