MMsINC Database Search


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MMsINC code: MMs02310818

Type: Neutral
Formula: C₁₄H₁₃NO₂

SMILES:

O(C)c1ccc(cc1)C(=O)Cc1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8628 kcal/mol

Physical Properties
Molecular Weight: 227.263 g/mol	logS: -2.46432	SlogP: 2.51557	Reactive groups: 0

Topological Properties
Globularity: 0.029495	Sterimol/B1: 2.72317	Sterimol/B2: 2.80514	Sterimol/B3: 2.89919
Sterimol/B4: 4.84835	Sterimol/L: 16.2393

Surface and Volume Properties
Accessible surface: 463.106	Positive charged surface: 309.071	Negative charged surface: 154.035	Volume: 227.625
Hydrophobic surface: 416.944	Hydrophilic surface: 46.162

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.