MMsINC Database Search


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MMsINC code: MMs00197506

Type: Neutral
Formula: C₂₁H₁₉NO₅

SMILES:

O=C1C=C(CC(C1C(OCC)=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C21H19NO5/c1-2-27-21(24)20-18(15-6-4-3-5-7-15)12-16(13-19(20)23)14-8-10-17(11-9-14)22(25)26/h3-11,13,18,20H,2,12H2,1H3/t18-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1261 kcal/mol

Physical Properties
Molecular Weight: 365.385 g/mol	logS: -5.53543	SlogP: 3.9141	Reactive groups: 1

Topological Properties
Globularity: 0.0849755	Sterimol/B1: 2.402	Sterimol/B2: 3.11874	Sterimol/B3: 4.24386
Sterimol/B4: 9.68552	Sterimol/L: 17.6526

Surface and Volume Properties
Accessible surface: 621.875	Positive charged surface: 337.512	Negative charged surface: 284.363	Volume: 342.875
Hydrophobic surface: 466.096	Hydrophilic surface: 155.779

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

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.