MMsINC Database Search


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MMsINC code: MMs00727290

Type: Ionized
Formula: C₁₇H₁₀NO₆-

SMILES:

O1c2cc(ccc2OC1)CN1C(=O)c2c(ccc(c2)C(=O)[O-])C1=O

InChI:

InChI=1/C17H11NO6/c19-15-11-3-2-10(17(21)22)6-12(11)16(20)18(15)7-9-1-4-13-14(5-9)24-8-23-13/h1-6H,7-8H2,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7792 kcal/mol

Physical Properties
Molecular Weight: 324.268 g/mol	logS: -3.88758	SlogP: 0.8414	Reactive groups: 0

Topological Properties
Globularity: 0.11017	Sterimol/B1: 2.48331	Sterimol/B2: 3.9848	Sterimol/B3: 4.03478
Sterimol/B4: 6.0083	Sterimol/L: 16.5039

Surface and Volume Properties
Accessible surface: 519.17	Positive charged surface: 270.633	Negative charged surface: 248.538	Volume: 275.5
Hydrophobic surface: 301.012	Hydrophilic surface: 218.158

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs00727289
CHEMBRIDGE-ZINC02853748