MMsINC Database Search


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MMsINC code: MMs00056687

Type: Neutral
Formula: C₁₅H₁₁NO₃

SMILES:

O1CC1CN1C(=O)c2c3c(cccc3ccc2)C1=O

InChI:

InChI=1/C15H11NO3/c17-14-11-5-1-3-9-4-2-6-12(13(9)11)15(18)16(14)7-10-8-19-10/h1-6,10H,7-8H2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0117 kcal/mol

Physical Properties
Molecular Weight: 253.257 g/mol	logS: -4.10409	SlogP: 1.8346	Reactive groups: 1

Topological Properties
Globularity: 0.0407551	Sterimol/B1: 2.43164	Sterimol/B2: 2.7604	Sterimol/B3: 2.92237
Sterimol/B4: 7.24778	Sterimol/L: 13.1295

Surface and Volume Properties
Accessible surface: 444.621	Positive charged surface: 228.637	Negative charged surface: 204.914	Volume: 232.375
Hydrophobic surface: 355.037	Hydrophilic surface: 89.584

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

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.