MMsINC Database Search


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MMsINC code: MMs01078777

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

OC(C(NC(=O)C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H17NO2/c1-12(18)17-15(13-8-4-2-5-9-13)16(19)14-10-6-3-7-11-14/h2-11,15-16,19H,1H3,(H,17,18)/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4251 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -3.10373	SlogP: 2.7884	Reactive groups: 0

Topological Properties
Globularity: 0.160273	Sterimol/B1: 2.16985	Sterimol/B2: 3.00781	Sterimol/B3: 4.47409
Sterimol/B4: 7.72512	Sterimol/L: 14.2597

Surface and Volume Properties
Accessible surface: 493.335	Positive charged surface: 277.837	Negative charged surface: 215.498	Volume: 262
Hydrophobic surface: 427.678	Hydrophilic surface: 65.657

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.