MMsINC Database Search


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MMsINC code: MMs01362610

Type: Neutral
Formula: C₁₆H₁₇NO₃

SMILES:

O(C(=O)Cc1cc(C)c(cc1)C)CC(=O)c1[nH]ccc1

InChI:

InChI=1/C16H17NO3/c1-11-5-6-13(8-12(11)2)9-16(19)20-10-15(18)14-4-3-7-17-14/h3-8,17H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6539 kcal/mol

Physical Properties
Molecular Weight: 271.316 g/mol	logS: -3.47131	SlogP: 2.60011	Reactive groups: 1

Topological Properties
Globularity: 0.061286	Sterimol/B1: 2.77911	Sterimol/B2: 3.21978	Sterimol/B3: 4.69951
Sterimol/B4: 4.73621	Sterimol/L: 17.997

Surface and Volume Properties
Accessible surface: 540.259	Positive charged surface: 315.197	Negative charged surface: 225.061	Volume: 269.5
Hydrophobic surface: 417.722	Hydrophilic surface: 122.537

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