MMsINC Database Search


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MMsINC code: MMs00918859

Type: Neutral
Formula: C₁₅H₁₅NO₃

SMILES:

Oc1ccccc1N1C(=O)C2C(CC=CC2C)C1=O

InChI:

InChI=1/C15H15NO3/c1-9-5-4-6-10-13(9)15(19)16(14(10)18)11-7-2-3-8-12(11)17/h2-5,7-10,13,17H,6H2,1H3/t9-,10-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9454 kcal/mol

Physical Properties
Molecular Weight: 257.289 g/mol	logS: -2.10186	SlogP: 2.0938	Reactive groups: 0

Topological Properties
Globularity: 0.124327	Sterimol/B1: 2.10135	Sterimol/B2: 3.41732	Sterimol/B3: 3.6608
Sterimol/B4: 6.02091	Sterimol/L: 13.7362

Surface and Volume Properties
Accessible surface: 459.359	Positive charged surface: 270.371	Negative charged surface: 188.987	Volume: 244.375
Hydrophobic surface: 312.655	Hydrophilic surface: 146.704

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

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.