MMsINC Database Search


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MMsINC code: MMs02891865

Type: Neutral
Formula: C₉H₁₁NO₃

SMILES:

O(C)c1ccc(cc1)CC[N+](=O)[O-]

InChI:

InChI=1/C9H11NO3/c1-13-9-4-2-8(3-5-9)6-7-10(11)12/h2-5H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9073 kcal/mol

Physical Properties
Molecular Weight: 181.191 g/mol	logS: -2.231	SlogP: 1.51437	Reactive groups: 1

Topological Properties
Globularity: 0.052783	Sterimol/B1: 2.57579	Sterimol/B2: 2.88871	Sterimol/B3: 3.07538
Sterimol/B4: 4.56729	Sterimol/L: 13.4082

Surface and Volume Properties
Accessible surface: 387.564	Positive charged surface: 226.319	Negative charged surface: 161.246	Volume: 171.375
Hydrophobic surface: 290.97	Hydrophilic surface: 96.594

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.