MMsINC Database Search


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MMsINC code: MMs02658562

Type: Neutral
Formula: C₁₈H₁₃NO₅

SMILES:

o1c(ccc1C(Oc1cc(ccc1)C)=O)-c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C18H13NO5/c1-12-5-4-6-13(11-12)23-18(20)17-10-9-16(24-17)14-7-2-3-8-15(14)19(21)22/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.833 kcal/mol

Physical Properties
Molecular Weight: 323.304 g/mol	logS: -6.90984	SlogP: 4.38242	Reactive groups: 0

Topological Properties
Globularity: 0.0621677	Sterimol/B1: 2.24139	Sterimol/B2: 2.48702	Sterimol/B3: 5.32109
Sterimol/B4: 6.40529	Sterimol/L: 16.8819

Surface and Volume Properties
Accessible surface: 567.369	Positive charged surface: 283.439	Negative charged surface: 283.93	Volume: 289.875
Hydrophobic surface: 464.343	Hydrophilic surface: 103.026

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.