MMsINC Database Search


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MMsINC code: MMs00257146

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

O(CCCC(=O)Nc1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C17H19NO2/c1-14-9-11-15(12-10-14)18-17(19)8-5-13-20-16-6-3-2-4-7-16/h2-4,6-7,9-12H,5,8,13H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8021 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -3.9893	SlogP: 3.79272	Reactive groups: 0

Topological Properties
Globularity: 0.0117143	Sterimol/B1: 2.62595	Sterimol/B2: 2.6734	Sterimol/B3: 3.12543
Sterimol/B4: 4.80764	Sterimol/L: 19.6645

Surface and Volume Properties
Accessible surface: 562.296	Positive charged surface: 352.931	Negative charged surface: 209.365	Volume: 279.875
Hydrophobic surface: 513.021	Hydrophilic surface: 49.275

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.