MMsINC Database Search


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MMsINC code: MMs02370213

Type: Neutral
Formula: C₁₉H₂₅NO₄

SMILES:

O(C(OC)(OC)CNC(C(O)c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C19H25NO4/c1-22-19(23-2,24-3)14-20-17(15-10-6-4-7-11-15)18(21)16-12-8-5-9-13-16/h4-13,17-18,20-21H,14H2,1-3H3/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.008 kcal/mol

Physical Properties
Molecular Weight: 331.412 g/mol	logS: -3.23058	SlogP: 2.8349	Reactive groups: 0

Topological Properties
Globularity: 0.249298	Sterimol/B1: 2.30446	Sterimol/B2: 2.33015	Sterimol/B3: 5.31439
Sterimol/B4: 8.69661	Sterimol/L: 14.2094

Surface and Volume Properties
Accessible surface: 571.562	Positive charged surface: 421.045	Negative charged surface: 150.517	Volume: 334.625
Hydrophobic surface: 538.587	Hydrophilic surface: 32.975

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.