MMsINC Database Search


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MMsINC code: MMs02252214

Type: Neutral
Formula: C₁₄H₁₁NO₅

SMILES:

O(C)c1cc([N+](=O)[O-])ccc1-c1ccccc1C(O)=O

InChI:

InChI=1/C14H11NO5/c1-20-13-8-9(15(18)19)6-7-11(13)10-4-2-3-5-12(10)14(16)17/h2-8H,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.627 kcal/mol

Physical Properties
Molecular Weight: 273.244 g/mol	logS: -4.62127	SlogP: 2.9686	Reactive groups: 0

Topological Properties
Globularity: 0.182274	Sterimol/B1: 2.24662	Sterimol/B2: 2.29408	Sterimol/B3: 5.46423
Sterimol/B4: 6.7251	Sterimol/L: 13.5272

Surface and Volume Properties
Accessible surface: 466.741	Positive charged surface: 257.327	Negative charged surface: 207.827	Volume: 238
Hydrophobic surface: 312.338	Hydrophilic surface: 154.403

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

MMs02252215
NCID-ZINC01598740