MMsINC Database Search


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MMsINC code: MMs02878881

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

Oc1ccccc1CNc1cc(ccc1)C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1748 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -2.89956	SlogP: 3.4733	Reactive groups: 0

Topological Properties
Globularity: 0.0731546	Sterimol/B1: 3.30244	Sterimol/B2: 3.69714	Sterimol/B3: 4.15327
Sterimol/B4: 5.48501	Sterimol/L: 15.6356

Surface and Volume Properties
Accessible surface: 483.653	Positive charged surface: 280.612	Negative charged surface: 203.041	Volume: 243.625
Hydrophobic surface: 384.506	Hydrophilic surface: 99.147

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.