MMsINC Database Search


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MMsINC code: MMs01590942

Type: Neutral
Formula: C₁₈H₁₇NO₅

SMILES:

O(C)c1cc(\C=C\C(=O)c2ccc(cc2)C)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C18H17NO5/c1-12-4-6-13(7-5-12)16(20)9-8-14-10-17(23-2)18(24-3)11-15(14)19(21)22/h4-11H,1-3H3/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.251 kcal/mol

Physical Properties
Molecular Weight: 327.336 g/mol	logS: -5.32842	SlogP: 3.81652	Reactive groups: 1

Topological Properties
Globularity: 0.0116707	Sterimol/B1: 2.53229	Sterimol/B2: 3.15189	Sterimol/B3: 4.78763
Sterimol/B4: 6.46459	Sterimol/L: 18.0082

Surface and Volume Properties
Accessible surface: 573.809	Positive charged surface: 335.276	Negative charged surface: 238.533	Volume: 304.5
Hydrophobic surface: 449.304	Hydrophilic surface: 124.505

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.