MMsINC Database Search


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MMsINC code: MMs00324615

Type: Tautomer
Formula: C₂₁H₂₁NO₅

SMILES:

Oc1cc(ccc1)C1N(CCOC)C(=O)C(=O)C1C(=O)c1ccc(cc1)C

InChI:

InChI=1/C21H21NO5/c1-13-6-8-14(9-7-13)19(24)17-18(15-4-3-5-16(23)12-15)22(10-11-27-2)21(26)20(17)25/h3-9,12,17-18,23H,10-11H2,1-2H3/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.487 kcal/mol

Physical Properties
Molecular Weight: 367.401 g/mol	logS: -4.01555	SlogP: 2.39402	Reactive groups: 0

Topological Properties
Globularity: 0.162925	Sterimol/B1: 3.97611	Sterimol/B2: 4.19155	Sterimol/B3: 5.11233
Sterimol/B4: 5.81937	Sterimol/L: 15.317

Surface and Volume Properties
Accessible surface: 571.877	Positive charged surface: 383.957	Negative charged surface: 187.921	Volume: 345.625
Hydrophobic surface: 426.393	Hydrophilic surface: 145.484

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00324612
ASINEX-ZINC04312589