MMsINC Database Search


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MMsINC code: MMs00493021

Type: Neutral
Formula: C₁₀H₁₁NO₄

SMILES:

O(CC)c1cc(ccc1O)\C=C\[N+](=O)[O-]

InChI:

InChI=1/C10H11NO4/c1-2-15-10-7-8(3-4-9(10)12)5-6-11(13)14/h3-7,12H,2H2,1H3/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6264 kcal/mol

Physical Properties
Molecular Weight: 209.201 g/mol	logS: -2.40736	SlogP: 2.0383	Reactive groups: 1

Topological Properties
Globularity: 0.0160963	Sterimol/B1: 2.39406	Sterimol/B2: 2.39649	Sterimol/B3: 3.14808
Sterimol/B4: 6.32363	Sterimol/L: 13.7846

Surface and Volume Properties
Accessible surface: 425.673	Positive charged surface: 235.804	Negative charged surface: 189.87	Volume: 191.875
Hydrophobic surface: 257.596	Hydrophilic surface: 168.077

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