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MMsINC code: MMs03193387

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

Oc1cc(C(O)=O)c(NC(=O)C(CC)c2ccccc2)cc1

InChI:

InChI=1/C17H17NO4/c1-2-13(11-6-4-3-5-7-11)16(20)18-15-9-8-12(19)10-14(15)17(21)22/h3-10,13,19H,2H2,1H3,(H,18,20)(H,21,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8774 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -3.74078	SlogP: 3.2227	Reactive groups: 0

Topological Properties
Globularity: 0.0984045	Sterimol/B1: 2.45763	Sterimol/B2: 2.4589	Sterimol/B3: 5.3365
Sterimol/B4: 6.99774	Sterimol/L: 14.6339

Surface and Volume Properties
Accessible surface: 539.37	Positive charged surface: 325.475	Negative charged surface: 213.894	Volume: 284
Hydrophobic surface: 358.61	Hydrophilic surface: 180.76

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03193388
PUBCHEM-ZINC05049357