MMsINC Database Search


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MMsINC code: MMs00918861

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)=70.7386 kcal/mol

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

Topological Properties
Globularity: 0.166069	Sterimol/B1: 2.33347	Sterimol/B2: 2.40422	Sterimol/B3: 5.13574
Sterimol/B4: 6.15857	Sterimol/L: 12.9086

Surface and Volume Properties
Accessible surface: 451.647	Positive charged surface: 271.881	Negative charged surface: 179.767	Volume: 242.875
Hydrophobic surface: 315.511	Hydrophilic surface: 136.136

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.