MMsINC Database Search


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MMsINC code: MMs00158857

Type: Neutral
Formula: C₂₁H₂₁NO₅

SMILES:

OC1=C(C(=O)c2ccc(cc2)C)C(N(CC(O)C)C1=O)c1cc(O)ccc1

InChI:

InChI=1/C21H21NO5/c1-12-6-8-14(9-7-12)19(25)17-18(15-4-3-5-16(24)10-15)22(11-13(2)23)21(27)20(17)26/h3-10,13,18,23-24,26H,11H2,1-2H3/t13-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8339 kcal/mol

Physical Properties
Molecular Weight: 367.401 g/mol	logS: -4.09924	SlogP: 2.75522	Reactive groups: 1

Topological Properties
Globularity: 0.175385	Sterimol/B1: 2.75	Sterimol/B2: 4.98883	Sterimol/B3: 6.04671
Sterimol/B4: 6.16575	Sterimol/L: 15.6249

Surface and Volume Properties
Accessible surface: 611.004	Positive charged surface: 371.225	Negative charged surface: 239.779	Volume: 346.125
Hydrophobic surface: 403.871	Hydrophilic surface: 207.133

Pharmacophoric Properties
Hydrogen bond donors: 4	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

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Ions/Tautomers related molecules

MMs00158859 ASINEX-ZINC00778979	MMs00158860 ASINEX-ZINC00778979	MMs00158858 ASINEX-ZINC00778979
MMs00158861 ASINEX-ZINC00778979