MMsINC Database Search


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MMsINC code: MMs00092044

Type: Neutral
Formula: C₁₄H₁₁NO₅

SMILES:

o1c(ccc1\C=C\[N+](=O)[O-])-c1cc(ccc1C)C(O)=O

InChI:

InChI=1/C14H11NO5/c1-9-2-3-10(14(16)17)8-12(9)13-5-4-11(20-13)6-7-15(18)19/h2-8H,1H3,(H,16,17)/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4122 kcal/mol

Physical Properties
Molecular Weight: 273.244 g/mol	logS: -4.98179	SlogP: 3.20062	Reactive groups: 1

Topological Properties
Globularity: 0.0724473	Sterimol/B1: 2.50944	Sterimol/B2: 2.57326	Sterimol/B3: 4.7002
Sterimol/B4: 6.50844	Sterimol/L: 16.0142

Surface and Volume Properties
Accessible surface: 496.758	Positive charged surface: 239.507	Negative charged surface: 257.251	Volume: 244
Hydrophobic surface: 305.587	Hydrophilic surface: 191.171

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00092045
ASINEX-ZINC00205461