MMsINC Database Search


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MMsINC code: MMs03039498

Type: Neutral
Formula: C₁₆H₁₇NO₃

SMILES:

O(c1cc(ccc1)C(N)C(OCC)=O)c1ccccc1

InChI:

InChI=1/C16H17NO3/c1-2-19-16(18)15(17)12-7-6-10-14(11-12)20-13-8-4-3-5-9-13/h3-11,15H,2,17H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1217 kcal/mol

Physical Properties
Molecular Weight: 271.316 g/mol	logS: -3.56789	SlogP: 3.1373	Reactive groups: 0

Topological Properties
Globularity: 0.0724153	Sterimol/B1: 2.11569	Sterimol/B2: 3.18185	Sterimol/B3: 4.01507
Sterimol/B4: 7.88239	Sterimol/L: 15.1907

Surface and Volume Properties
Accessible surface: 539.69	Positive charged surface: 335.182	Negative charged surface: 204.508	Volume: 270.5
Hydrophobic surface: 433.463	Hydrophilic surface: 106.227

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