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MMsINC code: MMs01992409

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

O(C(C(O)=O)C)c1ccc(cc1)C(=O)Nc1ccccc1C

InChI:

InChI=1/C17H17NO4/c1-11-5-3-4-6-15(11)18-16(19)13-7-9-14(10-8-13)22-12(2)17(20)21/h3-10,12H,1-2H3,(H,18,19)(H,20,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7379 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -3.88877	SlogP: 3.09922	Reactive groups: 0

Topological Properties
Globularity: 0.0285005	Sterimol/B1: 2.0346	Sterimol/B2: 3.05673	Sterimol/B3: 3.71492
Sterimol/B4: 6.61274	Sterimol/L: 18.2999

Surface and Volume Properties
Accessible surface: 555.178	Positive charged surface: 310.099	Negative charged surface: 245.079	Volume: 286.125
Hydrophobic surface: 402.833	Hydrophilic surface: 152.345

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01992410
IFLAB-ZINC02526679