MMsINC Database Search


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MMsINC code: MMs01734114

Type: Neutral
Formula: C₁₇H₂₁NO₅

SMILES:

O(C(C)C)c1ccc(cc1)C1CC(=O)N(CC(OCC)=O)C1=O

InChI:

InChI=1/C17H21NO5/c1-4-22-16(20)10-18-15(19)9-14(17(18)21)12-5-7-13(8-6-12)23-11(2)3/h5-8,11,14H,4,9-10H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1913 kcal/mol

Physical Properties
Molecular Weight: 319.357 g/mol	logS: -3.2193	SlogP: 1.8794	Reactive groups: 1

Topological Properties
Globularity: 0.0467193	Sterimol/B1: 2.50396	Sterimol/B2: 3.5857	Sterimol/B3: 3.83208
Sterimol/B4: 8.24629	Sterimol/L: 17.1353

Surface and Volume Properties
Accessible surface: 587.856	Positive charged surface: 384.524	Negative charged surface: 203.332	Volume: 304.25
Hydrophobic surface: 409.029	Hydrophilic surface: 178.827

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.