MMsINC Database Search


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MMsINC code: MMs00252867

Type: Neutral
Formula: C₁₇H₁₉NO₄

SMILES:

o1cccc1C(OC(C(C)C)C(=O)NCc1ccccc1)=O

InChI:

InChI=1/C17H19NO4/c1-12(2)15(22-17(20)14-9-6-10-21-14)16(19)18-11-13-7-4-3-5-8-13/h3-10,12,15H,11H2,1-2H3,(H,18,19)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8336 kcal/mol

Physical Properties
Molecular Weight: 301.342 g/mol	logS: -4.1894	SlogP: 3.0438	Reactive groups: 0

Topological Properties
Globularity: 0.0775479	Sterimol/B1: 2.50048	Sterimol/B2: 2.57026	Sterimol/B3: 4.72025
Sterimol/B4: 6.22562	Sterimol/L: 18.0211

Surface and Volume Properties
Accessible surface: 575.058	Positive charged surface: 322.647	Negative charged surface: 252.411	Volume: 297.5
Hydrophobic surface: 458.635	Hydrophilic surface: 116.423

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.