MMsINC Database Search


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MMsINC code: MMs01874469

Type: Neutral
Formula: C₂₀H₂₉NO₃

SMILES:

O(CCCCCCC(C)C)c1ccc(cc1)C1CC(=O)N(C)C1=O

InChI:

InChI=1/C20H29NO3/c1-15(2)8-6-4-5-7-13-24-17-11-9-16(10-12-17)18-14-19(22)21(3)20(18)23/h9-12,15,18H,4-8,13-14H2,1-3H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8501 kcal/mol

Physical Properties
Molecular Weight: 331.456 g/mol	logS: -5.4498	SlogP: 4.1442	Reactive groups: 0

Topological Properties
Globularity: 0.0284744	Sterimol/B1: 3.36443	Sterimol/B2: 4.0389	Sterimol/B3: 4.44766
Sterimol/B4: 5.60987	Sterimol/L: 20.8651

Surface and Volume Properties
Accessible surface: 663.132	Positive charged surface: 475.472	Negative charged surface: 187.66	Volume: 349.5
Hydrophobic surface: 538.917	Hydrophilic surface: 124.215

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.