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MMsINC code: MMs01742009

Type: Neutral
Formula: C₂₁H₁₇NO₃

SMILES:

O(C)c1c2c(c3n(c(C)c(c3c1)C(O)=O)-c1ccccc1)cccc2

InChI:

InChI=1/C21H17NO3/c1-13-19(21(23)24)17-12-18(25-2)15-10-6-7-11-16(15)20(17)22(13)14-8-4-3-5-9-14/h3-12H,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.229 kcal/mol

Physical Properties
Molecular Weight: 331.371 g/mol	logS: -5.6037	SlogP: 4.79892	Reactive groups: 0

Topological Properties
Globularity: 0.066796	Sterimol/B1: 3.18231	Sterimol/B2: 3.19041	Sterimol/B3: 3.59308
Sterimol/B4: 9.77703	Sterimol/L: 14.9165

Surface and Volume Properties
Accessible surface: 562.281	Positive charged surface: 323.081	Negative charged surface: 223.408	Volume: 315.625
Hydrophobic surface: 465.051	Hydrophilic surface: 97.23

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01742010
IBS-ZINC00503493