MMsINC Database Search


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MMsINC code: MMs02481319

Type: Ionized
Formula: C₁₇H₁₂NO₆-

SMILES:

O1c2cc(\C=C(/C(=O)[O-])\c3ccccc3C)c([N+](=O)[O-])cc2OC1

InChI:

InChI=1/C17H13NO6/c1-10-4-2-3-5-12(10)13(17(19)20)6-11-7-15-16(24-9-23-15)8-14(11)18(21)22/h2-8H,9H2,1H3,(H,19,20)/p-1/b13-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1659 kcal/mol

Physical Properties
Molecular Weight: 326.284 g/mol	logS: -5.11729	SlogP: 1.92242	Reactive groups: 0

Topological Properties
Globularity: 0.363538	Sterimol/B1: 2.54735	Sterimol/B2: 3.20292	Sterimol/B3: 6.70718
Sterimol/B4: 7.18983	Sterimol/L: 12.2617

Surface and Volume Properties
Accessible surface: 511.814	Positive charged surface: 251.704	Negative charged surface: 260.109	Volume: 283.875
Hydrophobic surface: 313.65	Hydrophilic surface: 198.164

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs02481318
NCID-ZINC05639504