MMsINC Database Search


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MMsINC code: MMs00427212

Type: Neutral
Formula: C₁₉H₁₉NO₆

SMILES:

O1c2c(cccc2)C(=O)NC1c1cc(OCC)c(OCC(OC)=O)cc1

InChI:

InChI=1/C19H19NO6/c1-3-24-16-10-12(8-9-15(16)25-11-17(21)23-2)19-20-18(22)13-6-4-5-7-14(13)26-19/h4-10,19H,3,11H2,1-2H3,(H,20,22)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2087 kcal/mol

Physical Properties
Molecular Weight: 357.362 g/mol	logS: -4.215	SlogP: 2.5536	Reactive groups: 1

Topological Properties
Globularity: 0.13468	Sterimol/B1: 2.50945	Sterimol/B2: 4.18471	Sterimol/B3: 5.09836
Sterimol/B4: 10.3505	Sterimol/L: 14.7937

Surface and Volume Properties
Accessible surface: 623.754	Positive charged surface: 421.183	Negative charged surface: 202.57	Volume: 327.625
Hydrophobic surface: 460.04	Hydrophilic surface: 163.714

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.