MMsINC Database Search


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MMsINC code: MMs00074242

Type: Neutral
Formula: C₁₄H₁₃NO₂

SMILES:

O=C1CCCc2c1[nH]c1c2cc(cc1)C(=O)C

InChI:

InChI=1/C14H13NO2/c1-8(16)9-5-6-12-11(7-9)10-3-2-4-13(17)14(10)15-12/h5-7,15H,2-4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1834 kcal/mol

Physical Properties
Molecular Weight: 227.263 g/mol	logS: -2.71244	SlogP: 2.88947	Reactive groups: 0

Topological Properties
Globularity: 0.0242844	Sterimol/B1: 2.88377	Sterimol/B2: 2.98617	Sterimol/B3: 3.53687
Sterimol/B4: 5.07913	Sterimol/L: 13.8683

Surface and Volume Properties
Accessible surface: 433.099	Positive charged surface: 254.391	Negative charged surface: 173.945	Volume: 219.125
Hydrophobic surface: 317.999	Hydrophilic surface: 115.1

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.