MMsINC Database Search


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MMsINC code: MMs00049122

Type: Neutral
Formula: C₁₄H₁₃NO₂

SMILES:

O(C(=O)c1cc(ccc1)-c1ccccc1N)C

InChI:

InChI=1/C14H13NO2/c1-17-14(16)11-6-4-5-10(9-11)12-7-2-3-8-13(12)15/h2-9H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.274 kcal/mol

Physical Properties
Molecular Weight: 227.263 g/mol	logS: -3.91387	SlogP: 2.7224	Reactive groups: 0

Topological Properties
Globularity: 0.0537395	Sterimol/B1: 2.56344	Sterimol/B2: 3.44555	Sterimol/B3: 3.55905
Sterimol/B4: 5.63938	Sterimol/L: 14.7139

Surface and Volume Properties
Accessible surface: 454.004	Positive charged surface: 289.151	Negative charged surface: 160.88	Volume: 226.125
Hydrophobic surface: 369.171	Hydrophilic surface: 84.833

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.