MMsINC Database Search


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MMsINC code: MMs02820218

Type: Neutral
Formula: C₁₄H₁₃NO₂

SMILES:

O(C(c1ccccc1)c1ccncc1)C(=O)C

InChI:

InChI=1/C14H13NO2/c1-11(16)17-14(12-5-3-2-4-6-12)13-7-9-15-10-8-13/h2-10,14H,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9264 kcal/mol

Physical Properties
Molecular Weight: 227.263 g/mol	logS: -2.28373	SlogP: 2.8296	Reactive groups: 0

Topological Properties
Globularity: 0.299619	Sterimol/B1: 2.36769	Sterimol/B2: 3.56789	Sterimol/B3: 4.20293
Sterimol/B4: 8.63857	Sterimol/L: 11.6002

Surface and Volume Properties
Accessible surface: 453.446	Positive charged surface: 286.061	Negative charged surface: 167.385	Volume: 226.5
Hydrophobic surface: 403.855	Hydrophilic surface: 49.591

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.