MMsINC Database Search


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MMsINC code: MMs01473195

Type: Neutral
Formula: C₁₈H₁₉NO₅

SMILES:

O(CC)c1ccc(NC(=O)COC(=O)c2ccc(cc2O)C)cc1

InChI:

InChI=1/C18H19NO5/c1-3-23-14-7-5-13(6-8-14)19-17(21)11-24-18(22)15-9-4-12(2)10-16(15)20/h4-10,20H,3,11H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1543 kcal/mol

Physical Properties
Molecular Weight: 329.352 g/mol	logS: -4.2526	SlogP: 2.89482	Reactive groups: 0

Topological Properties
Globularity: 0.0116145	Sterimol/B1: 2.73216	Sterimol/B2: 3.09398	Sterimol/B3: 3.09622
Sterimol/B4: 5.77166	Sterimol/L: 21.18

Surface and Volume Properties
Accessible surface: 623.126	Positive charged surface: 403.151	Negative charged surface: 219.975	Volume: 312.375
Hydrophobic surface: 469.062	Hydrophilic surface: 154.064

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.