MMsINC Database Search


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MMsINC code: MMs00701226

Type: Ionized
Formula: C₁₅H₁₃NO₆-2

SMILES:

O=C1N(CCCCCC(=O)[O-])C(=O)c2c1cc(cc2)C(=O)[O-]

InChI:

InChI=1/C15H15NO6/c17-12(18)4-2-1-3-7-16-13(19)10-6-5-9(15(21)22)8-11(10)14(16)20/h5-6,8H,1-4,7H2,(H,17,18)(H,21,22)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.647 kcal/mol

Physical Properties
Molecular Weight: 303.27 g/mol	logS: -2.9081	SlogP: -1.0436	Reactive groups: 0

Topological Properties
Globularity: 0.0518399	Sterimol/B1: 3.41521	Sterimol/B2: 3.51526	Sterimol/B3: 4.24702
Sterimol/B4: 5.20014	Sterimol/L: 18.675

Surface and Volume Properties
Accessible surface: 532.779	Positive charged surface: 271.877	Negative charged surface: 260.901	Volume: 266
Hydrophobic surface: 267.628	Hydrophilic surface: 265.151

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 4	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

search links for this molecule:

Parent related molecule:

MMs00701225
CHEMBRIDGE-ZINC02062803