MMsINC Database Search


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MMsINC code: MMs03406023

Type: Neutral
Formula: C₁₀H₁₃NO₃

SMILES:

Oc1ccc(cc1[N+](=O)[O-])CCCC

InChI:

InChI=1/C10H13NO3/c1-2-3-4-8-5-6-10(12)9(7-8)11(13)14/h5-7,12H,2-4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5614 kcal/mol

Physical Properties
Molecular Weight: 195.218 g/mol	logS: -3.83274	SlogP: 2.64297	Reactive groups: 0

Topological Properties
Globularity: 0.0704823	Sterimol/B1: 2.16438	Sterimol/B2: 4.04087	Sterimol/B3: 4.44988
Sterimol/B4: 4.49467	Sterimol/L: 13.1265

Surface and Volume Properties
Accessible surface: 411.123	Positive charged surface: 235.617	Negative charged surface: 175.506	Volume: 188.25
Hydrophobic surface: 268.417	Hydrophilic surface: 142.706

Pharmacophoric Properties
Hydrogen bond donors: 1	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.