MMsINC Database Search


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MMsINC code: MMs00583836

Type: Neutral
Formula: C₁₃H₁₇NO₄

SMILES:

O(C(=O)C)c1ccc(cc1)C(=O)NC(COC)C

InChI:

InChI=1/C13H17NO4/c1-9(8-17-3)14-13(16)11-4-6-12(7-5-11)18-10(2)15/h4-7,9H,8H2,1-3H3,(H,14,16)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3624 kcal/mol

Physical Properties
Molecular Weight: 251.282 g/mol	logS: -2.35438	SlogP: 1.3766	Reactive groups: 0

Topological Properties
Globularity: 0.0397479	Sterimol/B1: 2.16609	Sterimol/B2: 2.78768	Sterimol/B3: 4.30714
Sterimol/B4: 5.93265	Sterimol/L: 16.317

Surface and Volume Properties
Accessible surface: 513.791	Positive charged surface: 345.956	Negative charged surface: 167.836	Volume: 246.25
Hydrophobic surface: 415.788	Hydrophilic surface: 98.003

Pharmacophoric Properties
Hydrogen bond donors: 1	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.