MMsINC Database Search


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MMsINC code: MMs00484656

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

OC(=O)C(N)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C15H15NO2/c16-14(15(17)18)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H,16H2,(H,17,18)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8621 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -2.74957	SlogP: 2.2304	Reactive groups: 0

Topological Properties
Globularity: 0.269032	Sterimol/B1: 2.89264	Sterimol/B2: 3.58138	Sterimol/B3: 4.02976
Sterimol/B4: 6.7764	Sterimol/L: 11.6613

Surface and Volume Properties
Accessible surface: 451.9	Positive charged surface: 268.736	Negative charged surface: 183.163	Volume: 239
Hydrophobic surface: 328.779	Hydrophilic surface: 123.121

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.