MMsINC Database Search


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MMsINC code: MMs01234006

Type: Neutral
Formula: C₁₈H₁₃NO₅

SMILES:

Oc1c2c(ccc1C(OCc1cc([N+](=O)[O-])ccc1)=O)cccc2

InChI:

InChI=1/C18H13NO5/c20-17-15-7-2-1-5-13(15)8-9-16(17)18(21)24-11-12-4-3-6-14(10-12)19(22)23/h1-10,20H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0764 kcal/mol

Physical Properties
Molecular Weight: 323.304 g/mol	logS: -5.84067	SlogP: 4.077	Reactive groups: 0

Topological Properties
Globularity: 0.061403	Sterimol/B1: 3.15697	Sterimol/B2: 4.17642	Sterimol/B3: 4.7882
Sterimol/B4: 5.51621	Sterimol/L: 17.3671

Surface and Volume Properties
Accessible surface: 568.393	Positive charged surface: 270.684	Negative charged surface: 286.638	Volume: 288
Hydrophobic surface: 411.503	Hydrophilic surface: 156.89

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.