MMsINC Database Search


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MMsINC code: MMs00119558

Type: Neutral
Formula: C₁₆H₁₇NO₃

SMILES:

O(C)c1cc(ccc1)C(=O)Nc1cc(C)c(cc1O)C

InChI:

InChI=1/C16H17NO3/c1-10-7-14(15(18)8-11(10)2)17-16(19)12-5-4-6-13(9-12)20-3/h4-9,18H,1-3H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0201 kcal/mol

Physical Properties
Molecular Weight: 271.316 g/mol	logS: -3.99114	SlogP: 3.26994	Reactive groups: 0

Topological Properties
Globularity: 0.0167939	Sterimol/B1: 2.1878	Sterimol/B2: 2.54345	Sterimol/B3: 2.90363
Sterimol/B4: 7.05341	Sterimol/L: 16.5172

Surface and Volume Properties
Accessible surface: 514.306	Positive charged surface: 332.738	Negative charged surface: 181.567	Volume: 265.5
Hydrophobic surface: 425.461	Hydrophilic surface: 88.845

Pharmacophoric Properties
Hydrogen bond donors: 2	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.