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MMsINC code: MMs02552078

Type: Neutral
Formula: C₂₀H₂₃NO₅

SMILES:

O(C(C)(C)C)C(=O)NC(C(O)c1ccc(cc1)-c1ccccc1)C(O)=O

InChI:

InChI=1/C20H23NO5/c1-20(2,3)26-19(25)21-16(18(23)24)17(22)15-11-9-14(10-12-15)13-7-5-4-6-8-13/h4-12,16-17,22H,1-3H3,(H,21,25)(H,23,24)/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.911 kcal/mol

Physical Properties
Molecular Weight: 357.406 g/mol	logS: -4.80914	SlogP: 3.4604	Reactive groups: 0

Topological Properties
Globularity: 0.0531483	Sterimol/B1: 2.15931	Sterimol/B2: 3.84499	Sterimol/B3: 4.58441
Sterimol/B4: 5.80468	Sterimol/L: 19.773

Surface and Volume Properties
Accessible surface: 623.642	Positive charged surface: 354.473	Negative charged surface: 257.686	Volume: 341.75
Hydrophobic surface: 432.489	Hydrophilic surface: 191.153

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02552079
OAKWOOD-ZINC04294452