MMsINC Database Search


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MMsINC code: MMs02371574

Type: Neutral
Formula: C₁₅H₁₁NO₆

SMILES:

O(C(C(O)=O)c1ccccc1)C(=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H11NO6/c17-14(18)13(10-4-2-1-3-5-10)22-15(19)11-6-8-12(9-7-11)16(20)21/h1-9,13H,(H,17,18)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6828 kcal/mol

Physical Properties
Molecular Weight: 301.254 g/mol	logS: -4.32058	SlogP: 2.673	Reactive groups: 0

Topological Properties
Globularity: 0.0696469	Sterimol/B1: 2.61889	Sterimol/B2: 2.89534	Sterimol/B3: 4.42383
Sterimol/B4: 6.33418	Sterimol/L: 15.763

Surface and Volume Properties
Accessible surface: 518.974	Positive charged surface: 225.235	Negative charged surface: 293.739	Volume: 260
Hydrophobic surface: 322.967	Hydrophilic surface: 196.007

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02371575
NCID-ZINC01850047