MMsINC Database Search


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MMsINC code: MMs02147237

Type: Neutral
Formula: C₁₅H₁₃NO₂

SMILES:

O1c2c(cccc2)C(=O)C(N)C1c1ccccc1

InChI:

InChI=1/C15H13NO2/c16-13-14(17)11-8-4-5-9-12(11)18-15(13)10-6-2-1-3-7-10/h1-9,13,15H,16H2/t13-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3497 kcal/mol

Physical Properties
Molecular Weight: 239.274 g/mol	logS: -3.34827	SlogP: 2.4258	Reactive groups: 0

Topological Properties
Globularity: 0.0706307	Sterimol/B1: 3.07728	Sterimol/B2: 3.3293	Sterimol/B3: 3.43985
Sterimol/B4: 5.53172	Sterimol/L: 14.0947

Surface and Volume Properties
Accessible surface: 446.497	Positive charged surface: 254.156	Negative charged surface: 192.341	Volume: 233.625
Hydrophobic surface: 364.299	Hydrophilic surface: 82.198

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.