MMsINC Database Search


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MMsINC code: MMs00535485

Type: Neutral
Formula: C₁₉H₂₇NO₅

SMILES:

O(C(=O)C(NC(OC(C)(C)C)=O)C(CC)C)CC(=O)c1ccccc1

InChI:

InChI=1/C19H27NO5/c1-6-13(2)16(20-18(23)25-19(3,4)5)17(22)24-12-15(21)14-10-8-7-9-11-14/h7-11,13,16H,6,12H2,1-5H3,(H,20,23)/t13-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1663 kcal/mol

Physical Properties
Molecular Weight: 349.427 g/mol	logS: -4.57495	SlogP: 3.3519	Reactive groups: 0

Topological Properties
Globularity: 0.0750469	Sterimol/B1: 2.18556	Sterimol/B2: 2.37056	Sterimol/B3: 5.52371
Sterimol/B4: 7.53699	Sterimol/L: 19.1409

Surface and Volume Properties
Accessible surface: 643.582	Positive charged surface: 407.184	Negative charged surface: 236.398	Volume: 350.375
Hydrophobic surface: 463.96	Hydrophilic surface: 179.622

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.