MMsINC Database Search


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MMsINC code: MMs02638127

Type: Neutral
Formula: C₁₆H₁₁NO₄

SMILES:

O1c2c(ccc(c2)C)C(=O)C=C1c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C16H11NO4/c1-10-5-6-13-14(18)9-15(21-16(13)7-10)11-3-2-4-12(8-11)17(19)20/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7423 kcal/mol

Physical Properties
Molecular Weight: 281.267 g/mol	logS: -5.81264	SlogP: 3.51942	Reactive groups: 1

Topological Properties
Globularity: 0.00378734	Sterimol/B1: 2.10188	Sterimol/B2: 2.51295	Sterimol/B3: 3.35519
Sterimol/B4: 7.29792	Sterimol/L: 14.5244

Surface and Volume Properties
Accessible surface: 492.589	Positive charged surface: 223.104	Negative charged surface: 269.485	Volume: 252
Hydrophobic surface: 368.106	Hydrophilic surface: 124.483

Pharmacophoric Properties
Hydrogen bond donors: 0	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.