MMsINC Database Search


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MMsINC code: MMs01569867

Type: Neutral
Formula: C₁₇H₂₃NO₅

SMILES:

O(C)c1cc(C(OCC(=O)NC2CCCCC2C)=O)c(O)cc1

InChI:

InChI=1/C17H23NO5/c1-11-5-3-4-6-14(11)18-16(20)10-23-17(21)13-9-12(22-2)7-8-15(13)19/h7-9,11,14,19H,3-6,10H2,1-2H3,(H,18,20)/t11-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8376 kcal/mol

Physical Properties
Molecular Weight: 321.373 g/mol	logS: -3.30052	SlogP: 2.2525	Reactive groups: 0

Topological Properties
Globularity: 0.0620659	Sterimol/B1: 2.20089	Sterimol/B2: 4.6593	Sterimol/B3: 5.39592
Sterimol/B4: 6.62005	Sterimol/L: 16.6768

Surface and Volume Properties
Accessible surface: 590.156	Positive charged surface: 426.068	Negative charged surface: 164.088	Volume: 310.25
Hydrophobic surface: 453.144	Hydrophilic surface: 137.012

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.