MMsINC Database Search


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MMsINC code: MMs02361556

Type: Neutral
Formula: C₁₅H₁₉NO₅

SMILES:

O(C(=O)C(NC=O)(Cc1ccccc1)C(OCC)=O)CC

InChI:

InChI=1/C15H19NO5/c1-3-20-13(18)15(16-11-17,14(19)21-4-2)10-12-8-6-5-7-9-12/h5-9,11H,3-4,10H2,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8736 kcal/mol

Physical Properties
Molecular Weight: 293.319 g/mol	logS: -2.95952	SlogP: 0.84007	Reactive groups: 0

Topological Properties
Globularity: 0.161902	Sterimol/B1: 3.62821	Sterimol/B2: 3.82635	Sterimol/B3: 4.16532
Sterimol/B4: 7.53352	Sterimol/L: 14.6587

Surface and Volume Properties
Accessible surface: 537.065	Positive charged surface: 356.667	Negative charged surface: 180.398	Volume: 279.375
Hydrophobic surface: 406.854	Hydrophilic surface: 130.211

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.