MMsINC Database Search


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MMsINC code: MMs01500979

Type: Neutral
Formula: C₂₁H₂₃NO₅

SMILES:

o1c2c(cccc2)c(COCC)c1C(OCC(=O)c1cc(n(C)c1C)C)=O

InChI:

InChI=1/C21H23NO5/c1-5-25-11-17-15-8-6-7-9-19(15)27-20(17)21(24)26-12-18(23)16-10-13(2)22(4)14(16)3/h6-10H,5,11-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9925 kcal/mol

Physical Properties
Molecular Weight: 369.417 g/mol	logS: -4.87153	SlogP: 4.58994	Reactive groups: 0

Topological Properties
Globularity: 0.0240073	Sterimol/B1: 2.068	Sterimol/B2: 2.54019	Sterimol/B3: 4.37733
Sterimol/B4: 10.1749	Sterimol/L: 18.7093

Surface and Volume Properties
Accessible surface: 691.7	Positive charged surface: 459.832	Negative charged surface: 226.637	Volume: 360.75
Hydrophobic surface: 570.983	Hydrophilic surface: 120.717

Pharmacophoric Properties
Hydrogen bond donors: 0	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.