MMsINC Database Search


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MMsINC code: MMs01991874

Type: Ionized
Formula: C₁₈H₁₁NO₇-2

SMILES:

Oc1ccc(cc1)CC(N1C(=O)c2c(ccc(c2)C(=O)[O-])C1=O)C(=O)[O-]

InChI:

InChI=1/C18H13NO7/c20-11-4-1-9(2-5-11)7-14(18(25)26)19-15(21)12-6-3-10(17(23)24)8-13(12)16(19)22/h1-6,8,14,20H,7H2,(H,23,24)(H,25,26)/p-2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.238 kcal/mol

Physical Properties
Molecular Weight: 353.286 g/mol	logS: -3.88829	SlogP: -1.28713	Reactive groups: 0

Topological Properties
Globularity: 0.199689	Sterimol/B1: 2.76502	Sterimol/B2: 5.09436	Sterimol/B3: 5.46746
Sterimol/B4: 6.85109	Sterimol/L: 13.4241

Surface and Volume Properties
Accessible surface: 536.087	Positive charged surface: 232.031	Negative charged surface: 304.056	Volume: 299.125
Hydrophobic surface: 265.746	Hydrophilic surface: 270.341

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 4	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

search links for this molecule:

Parent related molecule:

MMs01991873
IFLAB-ZINC02479577