MMsINC Database Search


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MMsINC code: MMs01476483

Type: Neutral
Formula: C₁₈H₂₃NO₅

SMILES:

O(C(=O)c1ccc(NC(=O)COC(=O)CC2CCCC2)cc1)CC

InChI:

InChI=1/C18H23NO5/c1-2-23-18(22)14-7-9-15(10-8-14)19-16(20)12-24-17(21)11-13-5-3-4-6-13/h7-10,13H,2-6,11-12H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9227 kcal/mol

Physical Properties
Molecular Weight: 333.384 g/mol	logS: -4.87205	SlogP: 2.9253	Reactive groups: 1

Topological Properties
Globularity: 0.0178894	Sterimol/B1: 3.08214	Sterimol/B2: 3.84599	Sterimol/B3: 3.847
Sterimol/B4: 3.98913	Sterimol/L: 22.8844

Surface and Volume Properties
Accessible surface: 655.52	Positive charged surface: 457.169	Negative charged surface: 198.352	Volume: 324.625
Hydrophobic surface: 513.074	Hydrophilic surface: 142.446

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.