MMsINC Database Search


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MMsINC code: MMs02215449

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

O(C(=O)c1ccccc1NCc1ccccc1)C

InChI:

InChI=1/C15H15NO2/c1-18-15(17)13-9-5-6-10-14(13)16-11-12-7-3-2-4-8-12/h2-10,16H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0419 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -3.33097	SlogP: 3.3517	Reactive groups: 0

Topological Properties
Globularity: 0.0827682	Sterimol/B1: 2.06047	Sterimol/B2: 3.59658	Sterimol/B3: 3.69161
Sterimol/B4: 9.01368	Sterimol/L: 13.6088

Surface and Volume Properties
Accessible surface: 494.572	Positive charged surface: 319.699	Negative charged surface: 174.873	Volume: 244.5
Hydrophobic surface: 456.004	Hydrophilic surface: 38.568

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.