MMsINC Database Search


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MMsINC code: MMs02663749

Type: Neutral
Formula: C₁₆H₁₇NO₃

SMILES:

O(C(C(=O)Nc1ccc(O)cc1)C)c1ccccc1C

InChI:

InChI=1/C16H17NO3/c1-11-5-3-4-6-15(11)20-12(2)16(19)17-13-7-9-14(18)10-8-13/h3-10,12,18H,1-2H3,(H,17,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3825 kcal/mol

Physical Properties
Molecular Weight: 271.316 g/mol	logS: -3.55742	SlogP: 3.10662	Reactive groups: 0

Topological Properties
Globularity: 0.0499113	Sterimol/B1: 2.08195	Sterimol/B2: 2.97078	Sterimol/B3: 4.08796
Sterimol/B4: 6.64449	Sterimol/L: 16.8092

Surface and Volume Properties
Accessible surface: 526.169	Positive charged surface: 313.308	Negative charged surface: 212.861	Volume: 268.875
Hydrophobic surface: 417.612	Hydrophilic surface: 108.557

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.