MMsINC Database Search


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MMsINC code: MMs01590940

Type: Neutral
Formula: C₁₆H₁₃NO₄

SMILES:

Oc1ccc(cc1[N+](=O)[O-])\C=C\C(=O)c1ccc(cc1)C

InChI:

InChI=1/C16H13NO4/c1-11-2-6-13(7-3-11)15(18)8-4-12-5-9-16(19)14(10-12)17(20)21/h2-10,19H,1H3/b8-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3809 kcal/mol

Physical Properties
Molecular Weight: 283.283 g/mol	logS: -4.86571	SlogP: 3.50492	Reactive groups: 1

Topological Properties
Globularity: 0.00347933	Sterimol/B1: 2.20067	Sterimol/B2: 2.51097	Sterimol/B3: 3.29345
Sterimol/B4: 5.44435	Sterimol/L: 17.5393

Surface and Volume Properties
Accessible surface: 517.057	Positive charged surface: 235.134	Negative charged surface: 281.923	Volume: 263.5
Hydrophobic surface: 363.5	Hydrophilic surface: 153.557

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.