MMsINC Database Search


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MMsINC code: MMs01826606

Type: Neutral
Formula: C₁₈H₂₇NO₄

SMILES:

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

InChI:

InChI=1/C18H27NO4/c1-12(2)10-22-17(20)15(14-8-6-5-7-9-14)16(19)18(21)23-11-13(3)4/h5-9,12-13,15-16H,10-11,19H2,1-4H3/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1522 kcal/mol

Physical Properties
Molecular Weight: 321.417 g/mol	logS: -3.26367	SlogP: 2.4959	Reactive groups: 0

Topological Properties
Globularity: 0.14378	Sterimol/B1: 2.05633	Sterimol/B2: 3.36968	Sterimol/B3: 5.70319
Sterimol/B4: 9.49677	Sterimol/L: 15.1984

Surface and Volume Properties
Accessible surface: 620.338	Positive charged surface: 427.253	Negative charged surface: 193.084	Volume: 332.625
Hydrophobic surface: 456.255	Hydrophilic surface: 164.083

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.