MMsINC Database Search


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MMsINC code: MMs01836499

Type: Neutral
Formula: C₁₄H₁₃NO₅

SMILES:

OC=1CCCC(=O)C=1C(=O)Cc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C14H13NO5/c16-11-6-3-7-12(17)14(11)13(18)8-9-4-1-2-5-10(9)15(19)20/h1-2,4-5,16H,3,6-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8875 kcal/mol

Physical Properties
Molecular Weight: 275.26 g/mol	logS: -3.17678	SlogP: 2.27147	Reactive groups: 1

Topological Properties
Globularity: 0.0604566	Sterimol/B1: 2.6171	Sterimol/B2: 2.73604	Sterimol/B3: 3.81007
Sterimol/B4: 6.16363	Sterimol/L: 14.3325

Surface and Volume Properties
Accessible surface: 461.005	Positive charged surface: 238.923	Negative charged surface: 222.081	Volume: 243.25
Hydrophobic surface: 325.081	Hydrophilic surface: 135.924

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01836500
IBS-ZINC02338275