MMsINC Database Search


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MMsINC code: MMs03252596

Type: Neutral
Formula: C₁₉H₂₉NO₄

SMILES:

O(C(=O)C(N)C(CC(OCC(C)C)=O)c1ccccc1)CC(C)C

InChI:

InChI=1/C19H29NO4/c1-13(2)11-23-17(21)10-16(15-8-6-5-7-9-15)18(20)19(22)24-12-14(3)4/h5-9,13-14,16,18H,10-12,20H2,1-4H3/t16-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7159 kcal/mol

Physical Properties
Molecular Weight: 335.444 g/mol	logS: -3.14559	SlogP: 2.886	Reactive groups: 1

Topological Properties
Globularity: 0.0674812	Sterimol/B1: 2.75055	Sterimol/B2: 4.76698	Sterimol/B3: 4.812
Sterimol/B4: 6.13479	Sterimol/L: 18.0951

Surface and Volume Properties
Accessible surface: 613.778	Positive charged surface: 459.051	Negative charged surface: 154.728	Volume: 349.375
Hydrophobic surface: 447.975	Hydrophilic surface: 165.803

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.