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MMsINC code: MMs01736918

Type: Neutral
Formula: C₂₁H₂₁NO₃

SMILES:

O(CCC(C)C)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(O)=O

InChI:

InChI=1/C21H21NO3/c1-14(2)11-12-25-16-9-7-15(8-10-16)20-13-18(21(23)24)17-5-3-4-6-19(17)22-20/h3-10,13-14H,11-12H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2894 kcal/mol

Physical Properties
Molecular Weight: 335.403 g/mol	logS: -5.9478	SlogP: 5.0249	Reactive groups: 0

Topological Properties
Globularity: 0.0117323	Sterimol/B1: 2.39188	Sterimol/B2: 3.75833	Sterimol/B3: 4.54692
Sterimol/B4: 6.11766	Sterimol/L: 19.866

Surface and Volume Properties
Accessible surface: 611.944	Positive charged surface: 366.877	Negative charged surface: 234.807	Volume: 334.125
Hydrophobic surface: 460.116	Hydrophilic surface: 151.828

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01736919
IBS-ZINC00486138