MMsINC Database Search


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MMsINC code: MMs02448993

Type: Neutral
Formula: C₁₄H₁₅NO₅

SMILES:

O=C1C(Cc2ccc([N+](=O)[O-])cc2)C(CC1C)C(O)=O

InChI:

InChI=1/C14H15NO5/c1-8-6-12(14(17)18)11(13(8)16)7-9-2-4-10(5-3-9)15(19)20/h2-5,8,11-12H,6-7H2,1H3,(H,17,18)/t8-,11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6153 kcal/mol

Physical Properties
Molecular Weight: 277.276 g/mol	logS: -2.48459	SlogP: 2.06317	Reactive groups: 0

Topological Properties
Globularity: 0.105385	Sterimol/B1: 2.28538	Sterimol/B2: 2.40919	Sterimol/B3: 4.30465
Sterimol/B4: 7.53195	Sterimol/L: 13.5843

Surface and Volume Properties
Accessible surface: 469.45	Positive charged surface: 243.985	Negative charged surface: 225.464	Volume: 247.125
Hydrophobic surface: 264.403	Hydrophilic surface: 205.047

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

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

MMs02448994
NCID-ZINC05208351