MMsINC Database Search


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MMsINC code: MMs02251131

Type: Neutral
Formula: C₁₀H₁₁NO₄

SMILES:

O(C(=O)CCC)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C10H11NO4/c1-2-5-10(12)15-9-7-4-3-6-8(9)11(13)14/h3-4,6-7H,2,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6957 kcal/mol

Physical Properties
Molecular Weight: 209.201 g/mol	logS: -3.24562	SlogP: 2.3003	Reactive groups: 0

Topological Properties
Globularity: 0.0514575	Sterimol/B1: 2.61348	Sterimol/B2: 2.99764	Sterimol/B3: 3.93973
Sterimol/B4: 5.1452	Sterimol/L: 13.295

Surface and Volume Properties
Accessible surface: 410.629	Positive charged surface: 220.989	Negative charged surface: 189.641	Volume: 190
Hydrophobic surface: 292.435	Hydrophilic surface: 118.194

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.