MMsINC Database Search


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MMsINC code: MMs03215063

Type: Neutral
Formula: C₁₇H₂₁NO₄

SMILES:

O(C(=O)C1C(C)(C)C1C=C(C)C)Cc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C17H21NO4/c1-11(2)9-13-15(17(13,3)4)16(19)22-10-12-7-5-6-8-14(12)18(20)21/h5-9,13,15H,10H2,1-4H3/t13-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8317 kcal/mol

Physical Properties
Molecular Weight: 303.358 g/mol	logS: -5.23478	SlogP: 4.1428	Reactive groups: 0

Topological Properties
Globularity: 0.0856944	Sterimol/B1: 3.07707	Sterimol/B2: 4.05144	Sterimol/B3: 4.73334
Sterimol/B4: 6.12217	Sterimol/L: 16.8119

Surface and Volume Properties
Accessible surface: 579.962	Positive charged surface: 322.343	Negative charged surface: 257.618	Volume: 303.375
Hydrophobic surface: 477.666	Hydrophilic surface: 102.296

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.