MMsINC Database Search


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MMsINC code: MMs01591966

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

Oc1c(cc(cc1C)\C=C\C(=O)c1cc([N+](=O)[O-])c(cc1)C)C

InChI:

InChI=1/C18H17NO4/c1-11-4-6-15(10-16(11)19(22)23)17(20)7-5-14-8-12(2)18(21)13(3)9-14/h4-10,21H,1-3H3/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.408 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -4.8732	SlogP: 4.12176	Reactive groups: 1

Topological Properties
Globularity: 0.00763132	Sterimol/B1: 2.38048	Sterimol/B2: 2.50804	Sterimol/B3: 3.31431
Sterimol/B4: 5.90816	Sterimol/L: 17.3456

Surface and Volume Properties
Accessible surface: 562.646	Positive charged surface: 284.047	Negative charged surface: 278.6	Volume: 295.5
Hydrophobic surface: 418.1	Hydrophilic surface: 144.546

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.