MMsINC Database Search


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MMsINC code: MMs00485699

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

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

InChI:

InChI=1/C15H15NO2/c1-18-15(13-10-6-3-7-11-13)16-14(17)12-8-4-2-5-9-12/h2-11,15H,1H3,(H,16,17)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3461 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -3.32228	SlogP: 2.8571	Reactive groups: 0

Topological Properties
Globularity: 0.0865279	Sterimol/B1: 2.1179	Sterimol/B2: 2.38483	Sterimol/B3: 4.34109
Sterimol/B4: 7.53067	Sterimol/L: 14.1348

Surface and Volume Properties
Accessible surface: 482.976	Positive charged surface: 278.024	Negative charged surface: 204.951	Volume: 243.5
Hydrophobic surface: 449.156	Hydrophilic surface: 33.82

Pharmacophoric Properties
Hydrogen bond donors: 1	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.