MMsINC Database Search


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MMsINC code: MMs01362253

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

OCC(NC(=O)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C16H17NO2/c18-12-15(14-9-5-2-6-10-14)17-16(19)11-13-7-3-1-4-8-13/h1-10,15,18H,11-12H2,(H,17,19)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4358 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -3.15784	SlogP: 2.17437	Reactive groups: 0

Topological Properties
Globularity: 0.089084	Sterimol/B1: 3.2654	Sterimol/B2: 3.57583	Sterimol/B3: 4.34567
Sterimol/B4: 5.19283	Sterimol/L: 15.9752

Surface and Volume Properties
Accessible surface: 510.746	Positive charged surface: 320.217	Negative charged surface: 190.529	Volume: 261.5
Hydrophobic surface: 442.658	Hydrophilic surface: 68.088

Pharmacophoric Properties
Hydrogen bond donors: 2	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.