MMsINC Database Search


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MMsINC code: MMs00665542

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

Oc1ccccc1C(=O)NC(CC)c1ccccc1

InChI:

InChI=1/C16H17NO2/c1-2-14(12-8-4-3-5-9-12)17-16(19)13-10-6-7-11-15(13)18/h3-11,14,18H,2H2,1H3,(H,17,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5941 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -3.46594	SlogP: 3.3688	Reactive groups: 0

Topological Properties
Globularity: 0.0993806	Sterimol/B1: 2.13405	Sterimol/B2: 2.36494	Sterimol/B3: 4.52456
Sterimol/B4: 7.48385	Sterimol/L: 14.1442

Surface and Volume Properties
Accessible surface: 487.988	Positive charged surface: 289.553	Negative charged surface: 198.435	Volume: 258
Hydrophobic surface: 410.753	Hydrophilic surface: 77.235

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.