MMsINC Database Search


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MMsINC code: MMs02371577

Type: Ionized
Formula: C₁₆H₁₂NO₆-

SMILES:

O(C(=O)c1ccc([N+](=O)[O-])cc1)C(Cc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C16H13NO6/c18-15(19)14(10-11-4-2-1-3-5-11)23-16(20)12-6-8-13(9-7-12)17(21)22/h1-9,14H,10H2,(H,18,19)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2362 kcal/mol

Physical Properties
Molecular Weight: 314.273 g/mol	logS: -4.6425	SlogP: 1.11277	Reactive groups: 0

Topological Properties
Globularity: 0.14111	Sterimol/B1: 2.53346	Sterimol/B2: 3.515	Sterimol/B3: 4.06773
Sterimol/B4: 8.66922	Sterimol/L: 14.5759

Surface and Volume Properties
Accessible surface: 531.729	Positive charged surface: 222.717	Negative charged surface: 309.012	Volume: 274.5
Hydrophobic surface: 340.154	Hydrophilic surface: 191.575

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02371576
NCID-ZINC01850050