MMsINC Database Search


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MMsINC code: MMs01365709

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O(C(=O)C1CCCCC1)CC(=O)Nc1cc2c(cc1)cccc2

InChI:

InChI=1/C19H21NO3/c21-18(13-23-19(22)15-7-2-1-3-8-15)20-17-11-10-14-6-4-5-9-16(14)12-17/h4-6,9-12,15H,1-3,7-8,13H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2874 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -5.72754	SlogP: 3.9018	Reactive groups: 0

Topological Properties
Globularity: 0.0182679	Sterimol/B1: 2.78535	Sterimol/B2: 3.27243	Sterimol/B3: 3.48289
Sterimol/B4: 4.8711	Sterimol/L: 19.2577

Surface and Volume Properties
Accessible surface: 594.745	Positive charged surface: 386.399	Negative charged surface: 196.863	Volume: 309.375
Hydrophobic surface: 515.477	Hydrophilic surface: 79.268

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.