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MMsINC code: MMs03468912

Type: Ionized
Formula: C₂₃H₂₈NO₅-

SMILES:

O(c1ccc(cc1CCCCC)CCCCC)c1ccc([N+](=O)[O-])cc1C(=O)[O-]

InChI:

InChI=1/C23H29NO5/c1-3-5-7-9-17-11-13-21(18(15-17)10-8-6-4-2)29-22-14-12-19(24(27)28)16-20(22)23(25)26/h11-16H,3-10H2,1-2H3,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7 kcal/mol

Physical Properties
Molecular Weight: 398.479 g/mol	logS: -8.94382	SlogP: 5.21594	Reactive groups: 0

Topological Properties
Globularity: 0.0931916	Sterimol/B1: 2.85392	Sterimol/B2: 5.92744	Sterimol/B3: 5.95076
Sterimol/B4: 7.64474	Sterimol/L: 17.4443

Surface and Volume Properties
Accessible surface: 717.29	Positive charged surface: 432.245	Negative charged surface: 285.045	Volume: 400
Hydrophobic surface: 531.866	Hydrophilic surface: 185.424

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Parent related molecule:

MMs03468911
PUBCHEM-ZINC05973387