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PUBCHEM-ZINC05499981

MMsINC code: MMs03287996

Type: Ionized
Formula: C₂₁H₁₅N₂O₆-

SMILES:

O1CC2=C(C=C3N(Cc4c3nc3cc(ccc3c4)C(=O)[O-])C2=O)C(O)(CC)C1=O

InChI:

InChI=1/C21H16N2O6/c1-2-21(28)14-7-16-17-12(8-23(16)18(24)13(14)9-29-20(21)27)5-10-3-4-11(19(25)26)6-15(10)22-17/h3-7,28H,2,8-9H2,1H3,(H,25,26)/p-1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3572 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 391.359 g/mol	logS: -4.64739	SlogP: 0.5559	Reactive groups: 0

Topological Properties
Globularity: 0.0321524	Sterimol/B1: 2.49604	Sterimol/B2: 3.08493	Sterimol/B3: 4.47959
Sterimol/B4: 8.03466	Sterimol/L: 16.893

Surface and Volume Properties
Accessible surface: 591.039	Positive charged surface: 321.775	Negative charged surface: 264.113	Volume: 336.375
Hydrophobic surface: 323.769	Hydrophilic surface: 267.27

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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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Parent related molecule:

MMs03287995
PUBCHEM-ZINC05499981