MMsINC Database Search


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MMsINC code: MMs02633950

Type: Neutral
Formula: C₁₈H₁₉NO₅

SMILES:

O(C)c1cc(ccc1O)CC(NC(=O)c1ccccc1)C(OC)=O

InChI:

InChI=1/C18H19NO5/c1-23-16-11-12(8-9-15(16)20)10-14(18(22)24-2)19-17(21)13-6-4-3-5-7-13/h3-9,11,14,20H,10H2,1-2H3,(H,19,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8525 kcal/mol

Physical Properties
Molecular Weight: 329.352 g/mol	logS: -3.45698	SlogP: 1.91487	Reactive groups: 0

Topological Properties
Globularity: 0.158368	Sterimol/B1: 2.48959	Sterimol/B2: 4.96413	Sterimol/B3: 5.24967
Sterimol/B4: 8.44599	Sterimol/L: 14.8596

Surface and Volume Properties
Accessible surface: 597.179	Positive charged surface: 400.249	Negative charged surface: 196.93	Volume: 314.125
Hydrophobic surface: 477.603	Hydrophilic surface: 119.576

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.