MMsINC Database Search


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MMsINC code: MMs02348298

Type: Neutral
Formula: C₁₀H₁₁NO₄

SMILES:

OC(=O)CCCc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C10H11NO4/c12-10(13)7-3-5-8-4-1-2-6-9(8)11(14)15/h1-2,4,6H,3,5,7H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6317 kcal/mol

Physical Properties
Molecular Weight: 209.201 g/mol	logS: -2.28967	SlogP: 2.00207	Reactive groups: 0

Topological Properties
Globularity: 0.0914325	Sterimol/B1: 2.4411	Sterimol/B2: 3.30349	Sterimol/B3: 3.44853
Sterimol/B4: 6.51818	Sterimol/L: 13.0995

Surface and Volume Properties
Accessible surface: 399.58	Positive charged surface: 207.15	Negative charged surface: 192.43	Volume: 187.75
Hydrophobic surface: 242.392	Hydrophilic surface: 157.188

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

MMs02348299
NCID-ZINC01724285