MMsINC Database Search


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MMsINC code: MMs03389999

Type: Neutral
Formula: C₁₉H₂₁NO₅

SMILES:

Oc1ccc(cc1)CC(NC(OCc1ccccc1)=O)C(OCC)=O

InChI:

InChI=1/C19H21NO5/c1-2-24-18(22)17(12-14-8-10-16(21)11-9-14)20-19(23)25-13-15-6-4-3-5-7-15/h3-11,17,21H,2,12-13H2,1H3,(H,20,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3138 kcal/mol

Physical Properties
Molecular Weight: 343.379 g/mol	logS: -3.81063	SlogP: 3.05917	Reactive groups: 0

Topological Properties
Globularity: 0.0600217	Sterimol/B1: 2.49714	Sterimol/B2: 3.26852	Sterimol/B3: 3.69978
Sterimol/B4: 11.3021	Sterimol/L: 16.9063

Surface and Volume Properties
Accessible surface: 656.424	Positive charged surface: 400.838	Negative charged surface: 255.587	Volume: 334
Hydrophobic surface: 503.455	Hydrophilic surface: 152.969

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.