MMsINC Database Search


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MMsINC code: MMs02441292

Type: Neutral
Formula: C₁₉H₁₇NO₄

SMILES:

Oc1cc(\C=C/2\CC(c3c(cccc3)C\2=O)(C)C)c([N+](=O)[O-])cc1

InChI:

InChI=1/C19H17NO4/c1-19(2)11-13(18(22)15-5-3-4-6-16(15)19)9-12-10-14(21)7-8-17(12)20(23)24/h3-10,21H,11H2,1-2H3/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.671 kcal/mol

Physical Properties
Molecular Weight: 323.348 g/mol	logS: -5.81106	SlogP: 4.248	Reactive groups: 1

Topological Properties
Globularity: 0.147969	Sterimol/B1: 2.02288	Sterimol/B2: 3.59898	Sterimol/B3: 4.12905
Sterimol/B4: 7.25051	Sterimol/L: 14.4698

Surface and Volume Properties
Accessible surface: 528.361	Positive charged surface: 270.493	Negative charged surface: 257.868	Volume: 300.5
Hydrophobic surface: 342.915	Hydrophilic surface: 185.446

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.