MMsINC Database Search


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MMsINC code: MMs02696273

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

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

InChI:

InChI=1/C17H17NO4/c1-3-12(2)13-8-10-14(11-9-13)22-17(19)15-6-4-5-7-16(15)18(20)21/h4-12H,3H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4592 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -6.30875	SlogP: 4.3275	Reactive groups: 0

Topological Properties
Globularity: 0.034721	Sterimol/B1: 2.59751	Sterimol/B2: 4.13957	Sterimol/B3: 4.48702
Sterimol/B4: 5.01241	Sterimol/L: 17.4348

Surface and Volume Properties
Accessible surface: 543.902	Positive charged surface: 291.393	Negative charged surface: 252.51	Volume: 284
Hydrophobic surface: 411.273	Hydrophilic surface: 132.629

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.