MMsINC Database Search


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MMsINC code: MMs02351436

Type: Neutral
Formula: C₁₄H₁₁NO₄

SMILES:

OC(=O)Cc1c2c3c(CCc3ccc2[N+](=O)[O-])cc1

InChI:

InChI=1/C14H11NO4/c16-12(17)7-10-4-3-8-1-2-9-5-6-11(15(18)19)14(10)13(8)9/h3-6H,1-2,7H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.643 kcal/mol

Physical Properties
Molecular Weight: 257.245 g/mol	logS: -4.92966	SlogP: 2.47361	Reactive groups: 0

Topological Properties
Globularity: 0.0825257	Sterimol/B1: 2.49948	Sterimol/B2: 2.95424	Sterimol/B3: 3.71724
Sterimol/B4: 7.42853	Sterimol/L: 11.9682

Surface and Volume Properties
Accessible surface: 427.54	Positive charged surface: 226.063	Negative charged surface: 192.36	Volume: 223.125
Hydrophobic surface: 288.595	Hydrophilic surface: 138.945

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs02351437
NCID-ZINC01727965