MMsINC Database Search


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MMsINC code: MMs01421416

Type: Neutral
Formula: C₂₀H₂₃NO₆

SMILES:

O(C)c1c(OC)c(OC)ccc1C(OCC(=O)NC(C)c1ccccc1)=O

InChI:

InChI=1/C20H23NO6/c1-13(14-8-6-5-7-9-14)21-17(22)12-27-20(23)15-10-11-16(24-2)19(26-4)18(15)25-3/h5-11,13H,12H2,1-4H3,(H,21,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.609 kcal/mol

Physical Properties
Molecular Weight: 373.405 g/mol	logS: -4.18543	SlogP: 2.8421	Reactive groups: 0

Topological Properties
Globularity: 0.0364989	Sterimol/B1: 2.19034	Sterimol/B2: 3.30197	Sterimol/B3: 5.26386
Sterimol/B4: 7.26309	Sterimol/L: 19.7031

Surface and Volume Properties
Accessible surface: 681.668	Positive charged surface: 494.282	Negative charged surface: 187.386	Volume: 357
Hydrophobic surface: 579.232	Hydrophilic surface: 102.436

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.