MMsINC Database Search


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MMsINC code: MMs00635649

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

O(CC(OC)=O)c1ccc(NC(=O)c2ccccc2C)cc1

InChI:

InChI=1/C17H17NO4/c1-12-5-3-4-6-15(12)17(20)18-13-7-9-14(10-8-13)22-11-16(19)21-2/h3-10H,11H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1264 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -4.28734	SlogP: 2.79912	Reactive groups: 1

Topological Properties
Globularity: 0.0148288	Sterimol/B1: 2.01887	Sterimol/B2: 2.14512	Sterimol/B3: 3.52916
Sterimol/B4: 6.52538	Sterimol/L: 19.8816

Surface and Volume Properties
Accessible surface: 562.327	Positive charged surface: 360.421	Negative charged surface: 201.905	Volume: 288.5
Hydrophobic surface: 481.87	Hydrophilic surface: 80.457

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.