MMsINC Database Search


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MMsINC code: MMs01468508

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O(C(C)C)c1ccc(cc1)C(OCC(=O)Nc1ccccc1)=O

InChI:

InChI=1/C18H19NO4/c1-13(2)23-16-10-8-14(9-11-16)18(21)22-12-17(20)19-15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8144 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -4.46784	SlogP: 3.2693	Reactive groups: 0

Topological Properties
Globularity: 0.0201382	Sterimol/B1: 2.39432	Sterimol/B2: 3.43333	Sterimol/B3: 4.09023
Sterimol/B4: 6.38054	Sterimol/L: 19.3107

Surface and Volume Properties
Accessible surface: 605.036	Positive charged surface: 367.535	Negative charged surface: 237.501	Volume: 307
Hydrophobic surface: 473.62	Hydrophilic surface: 131.416

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.