MMsINC Database Search


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MMsINC code: MMs00519652

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

Oc1ccc(cc1)C(NC(=O)c1ccc(cc1)C)C

InChI:

InChI=1/C16H17NO2/c1-11-3-5-14(6-4-11)16(19)17-12(2)13-7-9-15(18)10-8-13/h3-10,12,18H,1-2H3,(H,17,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6087 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -3.73809	SlogP: 3.28712	Reactive groups: 0

Topological Properties
Globularity: 0.0517795	Sterimol/B1: 2.91525	Sterimol/B2: 3.15788	Sterimol/B3: 3.80842
Sterimol/B4: 5.64781	Sterimol/L: 15.9093

Surface and Volume Properties
Accessible surface: 515.319	Positive charged surface: 291.977	Negative charged surface: 223.342	Volume: 259.25
Hydrophobic surface: 408.526	Hydrophilic surface: 106.793

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.