MMsINC Database Search


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MMsINC code: MMs01591558

Type: Neutral
Formula: C₁₇H₁₅NO₄

SMILES:

Oc1ccc(cc1[N+](=O)[O-])\C=C\C(=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C17H15NO4/c1-11-3-6-14(9-12(11)2)16(19)7-4-13-5-8-17(20)15(10-13)18(21)22/h3-10,20H,1-2H3/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.406 kcal/mol

Physical Properties
Molecular Weight: 297.31 g/mol	logS: -5.33963	SlogP: 3.81334	Reactive groups: 1

Topological Properties
Globularity: 0.00503117	Sterimol/B1: 2.13212	Sterimol/B2: 2.51274	Sterimol/B3: 2.75343
Sterimol/B4: 5.73025	Sterimol/L: 17.4795

Surface and Volume Properties
Accessible surface: 538.949	Positive charged surface: 252.191	Negative charged surface: 286.757	Volume: 276.625
Hydrophobic surface: 384.61	Hydrophilic surface: 154.339

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.