MMsINC Database Search


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MMsINC code: MMs02805249

Type: Neutral
Formula: C₁₈H₂₅NO₄

SMILES:

O(C(=O)C1N(CCCC1)C(OCc1ccccc1)=O)C(C)(C)C

InChI:

InChI=1/C18H25NO4/c1-18(2,3)23-16(20)15-11-7-8-12-19(15)17(21)22-13-14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13H2,1-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1549 kcal/mol

Physical Properties
Molecular Weight: 319.401 g/mol	logS: -3.64579	SlogP: 3.7858	Reactive groups: 0

Topological Properties
Globularity: 0.0905468	Sterimol/B1: 2.37664	Sterimol/B2: 3.19501	Sterimol/B3: 3.99055
Sterimol/B4: 8.91931	Sterimol/L: 15.9134

Surface and Volume Properties
Accessible surface: 589.531	Positive charged surface: 415.936	Negative charged surface: 173.595	Volume: 320.5
Hydrophobic surface: 509.366	Hydrophilic surface: 80.165

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.