MMsINC Database Search


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MMsINC code: MMs01455526

Type: Neutral
Formula: C₁₈H₂₁NO₃

SMILES:

O(CC(=O)Nc1cc(ccc1C)C)c1ccccc1OCC

InChI:

InChI=1/C18H21NO3/c1-4-21-16-7-5-6-8-17(16)22-12-18(20)19-15-11-13(2)9-10-14(15)3/h5-11H,4,12H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3053 kcal/mol

Physical Properties
Molecular Weight: 299.37 g/mol	logS: -4.44367	SlogP: 3.71964	Reactive groups: 0

Topological Properties
Globularity: 0.024996	Sterimol/B1: 2.06648	Sterimol/B2: 2.41673	Sterimol/B3: 3.65621
Sterimol/B4: 8.79783	Sterimol/L: 15.7605

Surface and Volume Properties
Accessible surface: 592.479	Positive charged surface: 380.954	Negative charged surface: 211.525	Volume: 304.75
Hydrophobic surface: 520.016	Hydrophilic surface: 72.463

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.