MMsINC Database Search


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MMsINC code: MMs00423936

Type: Neutral
Formula: C₂₁H₂₁NO₄

SMILES:

O(CC=C)c1ccccc1CN1c2c(cccc2)C(O)(CC(=O)C)C1=O

InChI:

InChI=1/C21H21NO4/c1-3-12-26-19-11-7-4-8-16(19)14-22-18-10-6-5-9-17(18)21(25,20(22)24)13-15(2)23/h3-11,25H,1,12-14H2,2H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5026 kcal/mol

Physical Properties
Molecular Weight: 351.402 g/mol	logS: -3.93598	SlogP: 3.5428	Reactive groups: 1

Topological Properties
Globularity: 0.184495	Sterimol/B1: 2.25697	Sterimol/B2: 2.29475	Sterimol/B3: 5.54033
Sterimol/B4: 10.1512	Sterimol/L: 14.6577

Surface and Volume Properties
Accessible surface: 570.594	Positive charged surface: 340.819	Negative charged surface: 229.774	Volume: 341.875
Hydrophobic surface: 450.95	Hydrophilic surface: 119.644

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.