MMsINC Database Search


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MMsINC code: MMs00534629

Type: Neutral
Formula: C₁₅H₁₇NO₅

SMILES:

O1c2c(cc([N+](=O)[O-])c(O)c2C)C(C)=C(CCCC)C1=O

InChI:

InChI=1/C15H17NO5/c1-4-5-6-10-8(2)11-7-12(16(19)20)13(17)9(3)14(11)21-15(10)18/h7,17H,4-6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2577 kcal/mol

Physical Properties
Molecular Weight: 291.303 g/mol	logS: -5.25276	SlogP: 3.49152	Reactive groups: 0

Topological Properties
Globularity: 0.0538268	Sterimol/B1: 2.18459	Sterimol/B2: 4.44366	Sterimol/B3: 4.60328
Sterimol/B4: 5.40172	Sterimol/L: 15.4691

Surface and Volume Properties
Accessible surface: 506.57	Positive charged surface: 294.11	Negative charged surface: 212.459	Volume: 263.25
Hydrophobic surface: 324.72	Hydrophilic surface: 181.85

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.