MMsINC Database Search


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MMsINC code: MMs02256585

Type: Ionized
Formula: C₁₇H₁₄NO₆-

SMILES:

O(C)c1cc(\C=C(/C(=O)[O-])\c2ccccc2)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C17H15NO6/c1-23-15-9-12(14(18(21)22)10-16(15)24-2)8-13(17(19)20)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,19,20)/p-1/b13-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8201 kcal/mol

Physical Properties
Molecular Weight: 328.3 g/mol	logS: -4.78903	SlogP: 1.9025	Reactive groups: 0

Topological Properties
Globularity: 0.0782471	Sterimol/B1: 2.29374	Sterimol/B2: 3.67252	Sterimol/B3: 4.23644
Sterimol/B4: 8.6736	Sterimol/L: 16.6149

Surface and Volume Properties
Accessible surface: 560.495	Positive charged surface: 312.456	Negative charged surface: 248.039	Volume: 295.375
Hydrophobic surface: 410.479	Hydrophilic surface: 150.016

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

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Parent related molecule:

MMs02256584
NCID-ZINC01604063