MMsINC Database Search


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MMsINC code: MMs01274104

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

O(C(=O)c1ccc(cc1)C=O)CC(=O)NC(C)c1ccccc1

InChI:

InChI=1/C18H17NO4/c1-13(15-5-3-2-4-6-15)19-17(21)12-23-18(22)16-9-7-14(11-20)8-10-16/h2-11,13H,12H2,1H3,(H,19,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5014 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -4.0404	SlogP: 2.6288	Reactive groups: 1

Topological Properties
Globularity: 0.0335314	Sterimol/B1: 2.16693	Sterimol/B2: 2.36878	Sterimol/B3: 5.30841
Sterimol/B4: 5.58267	Sterimol/L: 19.525

Surface and Volume Properties
Accessible surface: 588.856	Positive charged surface: 339.991	Negative charged surface: 248.865	Volume: 300
Hydrophobic surface: 431.481	Hydrophilic surface: 157.375

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.