MMsINC Database Search


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MMsINC code: MMs00374507

Type: Tautomer
Formula: C₂₁H₂₁NO₅

SMILES:

OC1=C(C(=O)c2ccc(cc2)C)C(N(CCOC)C1=O)c1ccc(O)cc1

InChI:

InChI=1/C21H21NO5/c1-13-3-5-15(6-4-13)19(24)17-18(14-7-9-16(23)10-8-14)22(11-12-27-2)21(26)20(17)25/h3-10,18,23,25H,11-12H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1722 kcal/mol

Physical Properties
Molecular Weight: 367.401 g/mol	logS: -4.11721	SlogP: 3.02082	Reactive groups: 1

Topological Properties
Globularity: 0.150153	Sterimol/B1: 2.6189	Sterimol/B2: 5.5986	Sterimol/B3: 5.64933
Sterimol/B4: 5.96302	Sterimol/L: 15.7373

Surface and Volume Properties
Accessible surface: 593.183	Positive charged surface: 392.741	Negative charged surface: 200.443	Volume: 347.375
Hydrophobic surface: 437.359	Hydrophilic surface: 155.824

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs00374506
ASINEX-ZINC04820032