MMsINC Database Search


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MMsINC code: MMs03025110

Type: Neutral
Formula: C₁₄H₁₃NO₂

SMILES:

O(CC)c1ccc(cc1)C(=O)c1cccnc1

InChI:

InChI=1/C14H13NO2/c1-2-17-13-7-5-11(6-8-13)14(16)12-4-3-9-15-10-12/h3-10H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7135 kcal/mol

Physical Properties
Molecular Weight: 227.263 g/mol	logS: -2.57714	SlogP: 2.7113	Reactive groups: 0

Topological Properties
Globularity: 0.0227005	Sterimol/B1: 2.65799	Sterimol/B2: 2.73335	Sterimol/B3: 3.27557
Sterimol/B4: 5.15044	Sterimol/L: 15.6402

Surface and Volume Properties
Accessible surface: 453.29	Positive charged surface: 300.978	Negative charged surface: 152.312	Volume: 225.25
Hydrophobic surface: 371.994	Hydrophilic surface: 81.296

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.