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MMsINC code: MMs03560961

Type: Neutral
Formula: C₂₁H₁₉NO₃

SMILES:

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

InChI:

InChI=1/C21H19NO3/c1-2-13-25-17-11-8-15(9-12-17)7-10-16-14-19(21(23)24)18-5-3-4-6-20(18)22-16/h3-12,14H,2,13H2,1H3,(H,23,24)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3554 kcal/mol

Physical Properties
Molecular Weight: 333.387 g/mol	logS: -4.92238	SlogP: 4.8922	Reactive groups: 0

Topological Properties
Globularity: 0.00390367	Sterimol/B1: 2.37767	Sterimol/B2: 2.38537	Sterimol/B3: 4.8127
Sterimol/B4: 5.96352	Sterimol/L: 20.5294

Surface and Volume Properties
Accessible surface: 632.841	Positive charged surface: 365.335	Negative charged surface: 261.97	Volume: 331.125
Hydrophobic surface: 494.233	Hydrophilic surface: 138.608

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03560962
PUBCHEM-ZINC06138783