MMsINC Database Search


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MMsINC code: MMs00592820

Type: Neutral
Formula: C₁₆H₁₁NO₅

SMILES:

O1c2c(C=C(c3ccc([N+](=O)[O-])cc3OC)C1=O)cccc2

InChI:

InChI=1/C16H11NO5/c1-21-15-9-11(17(19)20)6-7-12(15)13-8-10-4-2-3-5-14(10)22-16(13)18/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.939 kcal/mol

Physical Properties
Molecular Weight: 297.266 g/mol	logS: -5.3891	SlogP: 3.063	Reactive groups: 0

Topological Properties
Globularity: 0.0920708	Sterimol/B1: 2.42825	Sterimol/B2: 3.52344	Sterimol/B3: 4.41793
Sterimol/B4: 7.34145	Sterimol/L: 15.7091

Surface and Volume Properties
Accessible surface: 508.738	Positive charged surface: 267.385	Negative charged surface: 241.353	Volume: 262.125
Hydrophobic surface: 369.913	Hydrophilic surface: 138.825

Pharmacophoric Properties
Hydrogen bond donors: 0	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.