MMsINC Database Search


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MMsINC code: MMs00768502

Type: Ionized
Formula: C₁₆H₁₁NO₄-2

SMILES:

O=C([O-])Cc1cc2c3cc(ccc3[nH]c2cc1)CC(=O)[O-]

InChI:

InChI=1/C16H13NO4/c18-15(19)7-9-1-3-13-11(5-9)12-6-10(8-16(20)21)2-4-14(12)17-13/h1-6,17H,7-8H2,(H,18,19)(H,20,21)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9302 kcal/mol

Physical Properties
Molecular Weight: 281.267 g/mol	logS: -4.1041	SlogP: -0.09416	Reactive groups: 0

Topological Properties
Globularity: 0.0402108	Sterimol/B1: 2.5078	Sterimol/B2: 3.31058	Sterimol/B3: 3.71002
Sterimol/B4: 5.53208	Sterimol/L: 15.1582

Surface and Volume Properties
Accessible surface: 497.319	Positive charged surface: 222.522	Negative charged surface: 263.377	Volume: 251.875
Hydrophobic surface: 299.265	Hydrophilic surface: 198.054

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs00768501
CHEMBRIDGE-ZINC04337330