MMsINC Database Search


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MMsINC code: MMs02616292

Type: Neutral
Formula: C₁₄H₁₅NO₂

SMILES:

OC(=O)CC(N)Cc1cc2c(cc1)cccc2

InChI:

InChI=1/C14H15NO2/c15-13(9-14(16)17)8-10-5-6-11-3-1-2-4-12(11)7-10/h1-7,13H,8-9,15H2,(H,16,17)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9814 kcal/mol

Physical Properties
Molecular Weight: 229.279 g/mol	logS: -2.86691	SlogP: 2.18427	Reactive groups: 0

Topological Properties
Globularity: 0.0695307	Sterimol/B1: 2.99604	Sterimol/B2: 3.94776	Sterimol/B3: 3.9569
Sterimol/B4: 4.5235	Sterimol/L: 14.9889

Surface and Volume Properties
Accessible surface: 458.603	Positive charged surface: 268.228	Negative charged surface: 179.303	Volume: 227.75
Hydrophobic surface: 329.382	Hydrophilic surface: 129.221

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.