MMsINC Database Search


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MMsINC code: MMs00281729

Type: Neutral
Formula: C₁₄H₁₅NO₃

SMILES:

Oc1ccccc1N1C(=O)C2C(CCCC2)C1=O

InChI:

InChI=1/C14H15NO3/c16-12-8-4-3-7-11(12)15-13(17)9-5-1-2-6-10(9)14(15)18/h3-4,7-10,16H,1-2,5-6H2/t9-,10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2261 kcal/mol

Physical Properties
Molecular Weight: 245.278 g/mol	logS: -2.75096	SlogP: 2.0718	Reactive groups: 0

Topological Properties
Globularity: 0.140814	Sterimol/B1: 2.84561	Sterimol/B2: 3.74849	Sterimol/B3: 4.07715
Sterimol/B4: 4.83771	Sterimol/L: 12.8406

Surface and Volume Properties
Accessible surface: 440.136	Positive charged surface: 270.754	Negative charged surface: 169.383	Volume: 229.875
Hydrophobic surface: 343.797	Hydrophilic surface: 96.339

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.