MMsINC Database Search


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MMsINC code: MMs00213171

Type: Tautomer
Formula: C₂₂H₂₃NO₅

SMILES:

O(C)c1cc(ccc1OC)CCN1C(C(C(=O)C)=C(O)C1=O)c1ccccc1

InChI:

InChI=1/C22H23NO5/c1-14(24)19-20(16-7-5-4-6-8-16)23(22(26)21(19)25)12-11-15-9-10-17(27-2)18(13-15)28-3/h4-10,13,20,25H,11-12H2,1-3H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.212 kcal/mol

Physical Properties
Molecular Weight: 381.428 g/mol	logS: -4.03219	SlogP: 3.32637	Reactive groups: 1

Topological Properties
Globularity: 0.08193	Sterimol/B1: 2.49736	Sterimol/B2: 4.83199	Sterimol/B3: 5.68045
Sterimol/B4: 6.36459	Sterimol/L: 17.3738

Surface and Volume Properties
Accessible surface: 623.765	Positive charged surface: 429.929	Negative charged surface: 193.835	Volume: 365.25
Hydrophobic surface: 490.794	Hydrophilic surface: 132.971

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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Parent related molecule:

MMs00213169
ASINEX-ZINC00902761