MMsINC Database Search


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MMsINC code: MMs00925728

Type: Neutral
Formula: C₂₁H₂₁NO₅

SMILES:

O(C)c1cc(ccc1)C1N(CC(O)C)C(=O)C(O)=C1C(=O)c1ccccc1

InChI:

InChI=1/C21H21NO5/c1-13(23)12-22-18(15-9-6-10-16(11-15)27-2)17(20(25)21(22)26)19(24)14-7-4-3-5-8-14/h3-11,13,18,23,25H,12H2,1-2H3/t13-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1666 kcal/mol

Physical Properties
Molecular Weight: 367.401 g/mol	logS: -4.03765	SlogP: 2.7498	Reactive groups: 1

Topological Properties
Globularity: 0.321898	Sterimol/B1: 2.30192	Sterimol/B2: 4.28043	Sterimol/B3: 7.06753
Sterimol/B4: 7.80148	Sterimol/L: 14.2542

Surface and Volume Properties
Accessible surface: 616.071	Positive charged surface: 380.471	Negative charged surface: 235.6	Volume: 348.875
Hydrophobic surface: 447.841	Hydrophilic surface: 168.23

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00925729 CHEMDIV-ZINC04095394	MMs00925730 CHEMDIV-ZINC04095394	MMs00925731 CHEMDIV-ZINC04095394
MMs00925732 CHEMDIV-ZINC04095394