MMsINC Database Search


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MMsINC code: MMs01958476

Type: Neutral
Formula: C₂₁H₂₃NO₅

SMILES:

O1c2c(C(=O)CC1(C)C)c(O)cc(OCC(=O)NCc1ccc(cc1)C)c2

InChI:

InChI=1/C21H23NO5/c1-13-4-6-14(7-5-13)11-22-19(25)12-26-15-8-16(23)20-17(24)10-21(2,3)27-18(20)9-15/h4-9,23H,10-12H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8588 kcal/mol

Physical Properties
Molecular Weight: 369.417 g/mol	logS: -4.52817	SlogP: 3.40602	Reactive groups: 0

Topological Properties
Globularity: 0.0300009	Sterimol/B1: 3.4587	Sterimol/B2: 3.55953	Sterimol/B3: 3.96306
Sterimol/B4: 5.51859	Sterimol/L: 21.5621

Surface and Volume Properties
Accessible surface: 671.567	Positive charged surface: 421.907	Negative charged surface: 249.659	Volume: 352.875
Hydrophobic surface: 490.073	Hydrophilic surface: 181.494

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.