MMsINC Database Search


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MMsINC code: MMs03070987

Type: Neutral
Formula: C₁₃H₁₆N₂O₄

SMILES:

OC(=O)C1N(CCCC1)Cc1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C13H16N2O4/c16-13(17)12-6-1-2-7-14(12)9-10-4-3-5-11(8-10)15(18)19/h3-5,8,12H,1-2,6-7,9H2,(H,16,17)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0083 kcal/mol

Physical Properties
Molecular Weight: 264.281 g/mol	logS: -2.79655	SlogP: 2.3003	Reactive groups: 0

Topological Properties
Globularity: 0.115775	Sterimol/B1: 2.1907	Sterimol/B2: 3.20412	Sterimol/B3: 4.5024
Sterimol/B4: 6.36502	Sterimol/L: 13.1277

Surface and Volume Properties
Accessible surface: 464.068	Positive charged surface: 268.318	Negative charged surface: 195.75	Volume: 238.125
Hydrophobic surface: 301.114	Hydrophilic surface: 162.954

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.