MMsINC Database Search


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MMsINC code: MMs02145076

Type: Neutral
Formula: C₁₆H₁₇NO₃

SMILES:

O(C(=O)c1[nH]c(C)c(C(=O)C)c1-c1ccccc1)CC

InChI:

InChI=1/C16H17NO3/c1-4-20-16(19)15-14(12-8-6-5-7-9-12)13(11(3)18)10(2)17-15/h5-9,17H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7419 kcal/mol

Physical Properties
Molecular Weight: 271.316 g/mol	logS: -3.742	SlogP: 3.36942	Reactive groups: 0

Topological Properties
Globularity: 0.104704	Sterimol/B1: 3.2924	Sterimol/B2: 3.65155	Sterimol/B3: 5.7202
Sterimol/B4: 6.61072	Sterimol/L: 13.7158

Surface and Volume Properties
Accessible surface: 528.842	Positive charged surface: 336.423	Negative charged surface: 192.419	Volume: 270.75
Hydrophobic surface: 417.265	Hydrophilic surface: 111.577

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.