MMsINC Database Search


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MMsINC code: MMs01092426

Type: Tautomer
Formula: C₂₂H₂₅NO₄

SMILES:

O(C(=O)C1C(C2C(=NC1=C)CCCC2=O)c1ccc(O)cc1)C1CCCC1

InChI:

InChI=1/C22H25NO4/c1-13-19(22(26)27-16-5-2-3-6-16)20(14-9-11-15(24)12-10-14)21-17(23-13)7-4-8-18(21)25/h9-12,16,19-21,24H,1-8H2/t19-,20+,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6668 kcal/mol

Physical Properties
Molecular Weight: 367.445 g/mol	logS: -3.39211	SlogP: 3.9153	Reactive groups: 1

Topological Properties
Globularity: 0.136605	Sterimol/B1: 2.46605	Sterimol/B2: 3.51904	Sterimol/B3: 6.35895
Sterimol/B4: 6.91697	Sterimol/L: 16.1814

Surface and Volume Properties
Accessible surface: 613.627	Positive charged surface: 437.342	Negative charged surface: 176.286	Volume: 354.25
Hydrophobic surface: 492.93	Hydrophilic surface: 120.697

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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:

MMs01092422
CHEMSTAR-ZINC04063421