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ENAMINE-ZINC06468435

MMsINC code: MMs01663643

Type: Neutral
Formula: C₂₃H₂₀NO₃-

SMILES:

O(C)c1ccccc1\C=C/1\CC(Cc2c\1nc1c(cccc1)c2C(=O)[O-])C

InChI:

InChI=1/C23H21NO3/c1-14-11-16(13-15-7-3-6-10-20(15)27-2)22-18(12-14)21(23(25)26)17-8-4-5-9-19(17)24-22/h3-10,13-14H,11-12H2,1-2H3,(H,25,26)/p-1/b16-13+/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0899 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 358.417 g/mol	logS: -5.75967	SlogP: 3.72977	Reactive groups: 0

Topological Properties
Globularity: 0.106949	Sterimol/B1: 2.0398	Sterimol/B2: 3.58065	Sterimol/B3: 5.15152
Sterimol/B4: 9.96888	Sterimol/L: 15.9533

Surface and Volume Properties
Accessible surface: 622.249	Positive charged surface: 377.733	Negative charged surface: 239.982	Volume: 352.375
Hydrophobic surface: 506.906	Hydrophilic surface: 115.343

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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

MMs01663644
ENAMINE-ZINC06468435