MMsINC Database Search


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MMsINC code: MMs00371330

Type: Neutral
Formula: C₁₇H₁₉NO₄

SMILES:

O=C1\C(=C/Nc2ccccc2)\C(=O)CC(C)(C)C1C(OC)=O

InChI:

InChI=1/C17H19NO4/c1-17(2)9-13(19)12(15(20)14(17)16(21)22-3)10-18-11-7-5-4-6-8-11/h4-8,10,14,18H,9H2,1-3H3/b12-10+/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4488 kcal/mol

Physical Properties
Molecular Weight: 301.342 g/mol	logS: -3.55382	SlogP: 2.3397	Reactive groups: 1

Topological Properties
Globularity: 0.102733	Sterimol/B1: 2.64222	Sterimol/B2: 3.83295	Sterimol/B3: 4.93589
Sterimol/B4: 6.73458	Sterimol/L: 15.2038

Surface and Volume Properties
Accessible surface: 540.862	Positive charged surface: 322.603	Negative charged surface: 218.259	Volume: 289.125
Hydrophobic surface: 419.547	Hydrophilic surface: 121.315

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.