MMsINC Database Search


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MMsINC code: MMs00710398

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4822 kcal/mol

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

Topological Properties
Globularity: 0.104254	Sterimol/B1: 2.88647	Sterimol/B2: 3.68054	Sterimol/B3: 3.69676
Sterimol/B4: 4.65332	Sterimol/L: 14.9034

Surface and Volume Properties
Accessible surface: 469.459	Positive charged surface: 277.914	Negative charged surface: 191.545	Volume: 242.75
Hydrophobic surface: 347.843	Hydrophilic surface: 121.616

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.