MMsINC Database Search


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MMsINC code: MMs00610280

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

Oc1ccccc1NC(=O)C(CC)c1ccccc1

InChI:

InChI=1/C16H17NO2/c1-2-13(12-8-4-3-5-9-12)16(19)17-14-10-6-7-11-15(14)18/h3-11,13,18H,2H2,1H3,(H,17,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1046 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -3.77138	SlogP: 3.5245	Reactive groups: 0

Topological Properties
Globularity: 0.0937139	Sterimol/B1: 2.26246	Sterimol/B2: 2.69624	Sterimol/B3: 4.44966
Sterimol/B4: 7.04821	Sterimol/L: 13.967

Surface and Volume Properties
Accessible surface: 501.173	Positive charged surface: 306.974	Negative charged surface: 194.199	Volume: 259
Hydrophobic surface: 410.199	Hydrophilic surface: 90.974

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.