MMsINC Database Search


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MMsINC code: MMs00710399

Type: Neutral
Formula: C₁₅H₁₅NO₃

SMILES:

Oc1ccccc1N1C(=O)C2C(CC=C(C2)C)C1=O

InChI:

InChI=1/C15H15NO3/c1-9-6-7-10-11(8-9)15(19)16(14(10)18)12-4-2-3-5-13(12)17/h2-6,10-11,17H,7-8H2,1H3/t10-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8114 kcal/mol

Physical Properties
Molecular Weight: 257.289 g/mol	logS: -1.91704	SlogP: 2.2379	Reactive groups: 0

Topological Properties
Globularity: 0.115186	Sterimol/B1: 2.70889	Sterimol/B2: 3.81883	Sterimol/B3: 4.14908
Sterimol/B4: 5.7772	Sterimol/L: 13.4054

Surface and Volume Properties
Accessible surface: 465.998	Positive charged surface: 273.149	Negative charged surface: 192.85	Volume: 243.75
Hydrophobic surface: 346.215	Hydrophilic surface: 119.783

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.