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MMsINC code: MMs01758195

Type: Neutral
Formula: C₂₁H₂₁NO₄

SMILES:

OC1=C(C(=O)C)C(N(C1=O)c1ccc(O)cc1)c1ccc(cc1)C(C)C

InChI:

InChI=1/C21H21NO4/c1-12(2)14-4-6-15(7-5-14)19-18(13(3)23)20(25)21(26)22(19)16-8-10-17(24)11-9-16/h4-12,19,24-25H,1-3H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1647 kcal/mol

Physical Properties
Molecular Weight: 351.402 g/mol	logS: -5.06833	SlogP: 4.1001	Reactive groups: 1

Topological Properties
Globularity: 0.168871	Sterimol/B1: 2.48309	Sterimol/B2: 5.11435	Sterimol/B3: 6.69783
Sterimol/B4: 7.60709	Sterimol/L: 12.84

Surface and Volume Properties
Accessible surface: 589.93	Positive charged surface: 369.992	Negative charged surface: 219.938	Volume: 336.625
Hydrophobic surface: 405.068	Hydrophilic surface: 184.862

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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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Ions/Tautomers related molecules

MMs01758196
IBS-ZINC00847058