MMsINC Database Search


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MMsINC code: MMs00401511

Type: Neutral
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/h4-12,19,25H,3,13-14H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3657 kcal/mol

Physical Properties
Molecular Weight: 381.428 g/mol	logS: -4.38283	SlogP: 3.4055	Reactive groups: 1

Topological Properties
Globularity: 0.134838	Sterimol/B1: 2.45117	Sterimol/B2: 4.12638	Sterimol/B3: 4.31068
Sterimol/B4: 9.47729	Sterimol/L: 15.9184

Surface and Volume Properties
Accessible surface: 643.425	Positive charged surface: 429.821	Negative charged surface: 213.604	Volume: 367.375
Hydrophobic surface: 508.053	Hydrophilic surface: 135.372

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00401513
ASINEX-ZINC04906497