MMsINC Database Search


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MMsINC code: MMs01578640

Type: Neutral
Formula: C₂₀H₂₃NO₆

SMILES:

O(C(C(=O)c1[nH]c(C)c(C(OC)=O)c1C)C)c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C20H23NO6/c1-6-26-19(23)14-7-9-15(10-8-14)27-13(4)18(22)17-11(2)16(12(3)21-17)20(24)25-5/h7-10,13,21H,6H2,1-5H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.511 kcal/mol

Physical Properties
Molecular Weight: 373.405 g/mol	logS: -4.02239	SlogP: 3.24504	Reactive groups: 0

Topological Properties
Globularity: 0.0305615	Sterimol/B1: 2.9611	Sterimol/B2: 4.11581	Sterimol/B3: 5.17075
Sterimol/B4: 5.19173	Sterimol/L: 22.4799

Surface and Volume Properties
Accessible surface: 684.979	Positive charged surface: 437.204	Negative charged surface: 247.776	Volume: 357
Hydrophobic surface: 518.701	Hydrophilic surface: 166.278

Pharmacophoric Properties
Hydrogen bond donors: 1	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.