MMsINC Database Search


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MMsINC code: MMs02143574

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

O1CCOc2c1cc(NC(=O)c1cc(C)c(cc1)C)cc2

InChI:

InChI=1/C17H17NO3/c1-11-3-4-13(9-12(11)2)17(19)18-14-5-6-15-16(10-14)21-8-7-20-15/h3-6,9-10H,7-8H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9558 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -4.55231	SlogP: 3.32694	Reactive groups: 0

Topological Properties
Globularity: 0.019007	Sterimol/B1: 2.58652	Sterimol/B2: 3.33214	Sterimol/B3: 3.93469
Sterimol/B4: 4.91862	Sterimol/L: 17.071

Surface and Volume Properties
Accessible surface: 531.16	Positive charged surface: 344.097	Negative charged surface: 187.063	Volume: 275.625
Hydrophobic surface: 472.668	Hydrophilic surface: 58.492

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.