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MMsINC code: MMs00401512

Type: Tautomer
Formula: C₂₂H₂₃NO₅

SMILES:

O(CC)c1ccc(cc1)C1N(CCOC)C(=O)C(=O)C1C(=O)c1ccccc1

InChI:

InChI=1/C22H23NO5/c1-3-28-17-11-9-15(10-12-17)19-18(20(24)16-7-5-4-6-8-16)21(25)22(26)23(19)13-14-27-2/h4-12,18-19H,3,13-14H2,1-2H3/t18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.845 kcal/mol

Physical Properties
Molecular Weight: 381.428 g/mol	logS: -4.28117	SlogP: 2.7787	Reactive groups: 0

Topological Properties
Globularity: 0.204862	Sterimol/B1: 2.17417	Sterimol/B2: 4.02145	Sterimol/B3: 4.12769
Sterimol/B4: 10.9598	Sterimol/L: 13.8766

Surface and Volume Properties
Accessible surface: 605.88	Positive charged surface: 417.39	Negative charged surface: 188.49	Volume: 365.125
Hydrophobic surface: 478.018	Hydrophilic surface: 127.862

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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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Parent related molecule:

MMs00401511
ASINEX-ZINC04906497