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PUBCHEM-ZINC06844902

MMsINC code: MMs03872645

Type: Ionized
Formula: C₂₃H₁₇N₂O₄-

SMILES:

O(CC)c1c2c(cccc2)c(cc1)\C=C(/C(=O)Nc1cc(ccc1)C(=O)[O-])\C#N

InChI:

InChI=1/C23H18N2O4/c1-2-29-21-11-10-15(19-8-3-4-9-20(19)21)12-17(14-24)22(26)25-18-7-5-6-16(13-18)23(27)28/h3-13H,2H2,1H3,(H,25,26)(H,27,28)/p-1/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2372 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 385.399 g/mol	logS: -6.73297	SlogP: 3.14768	Reactive groups: 0

Topological Properties
Globularity: 0.167399	Sterimol/B1: 2.42967	Sterimol/B2: 3.66786	Sterimol/B3: 5.11887
Sterimol/B4: 10.7866	Sterimol/L: 14.6079

Surface and Volume Properties
Accessible surface: 667.101	Positive charged surface: 345.767	Negative charged surface: 314.849	Volume: 367.25
Hydrophobic surface: 450.976	Hydrophilic surface: 216.125

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs03872644
PUBCHEM-ZINC06844902