MMsINC Database Search


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MMsINC code: MMs02360374

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)=122.947 kcal/mol

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

Topological Properties
Globularity: 0.109765	Sterimol/B1: 2.75574	Sterimol/B2: 3.42143	Sterimol/B3: 3.77252
Sterimol/B4: 7.37681	Sterimol/L: 13.5849

Surface and Volume Properties
Accessible surface: 522.793	Positive charged surface: 278.073	Negative charged surface: 244.72	Volume: 300.5
Hydrophobic surface: 346.822	Hydrophilic surface: 175.971

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.