MMsINC Database Search


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MMsINC code: MMs01037531

Type: Neutral
Formula: C₂₁H₂₃NO₃

SMILES:

o1cc(c2cc(ccc12)C(C)C)CC(=O)NCc1ccc(OC)cc1

InChI:

InChI=1/C21H23NO3/c1-14(2)16-6-9-20-19(10-16)17(13-25-20)11-21(23)22-12-15-4-7-18(24-3)8-5-15/h4-10,13-14H,11-12H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5816 kcal/mol

Physical Properties
Molecular Weight: 337.419 g/mol	logS: -6.36045	SlogP: 4.69007	Reactive groups: 0

Topological Properties
Globularity: 0.0356945	Sterimol/B1: 2.45707	Sterimol/B2: 2.88934	Sterimol/B3: 4.60239
Sterimol/B4: 7.8417	Sterimol/L: 19.2356

Surface and Volume Properties
Accessible surface: 647.458	Positive charged surface: 430.483	Negative charged surface: 213.426	Volume: 343.25
Hydrophobic surface: 534.834	Hydrophilic surface: 112.624

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.