MMsINC Database Search


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MMsINC code: MMs00605713

Type: Neutral
Formula: C₁₅H₁₃NO₄

SMILES:

O(C(=O)c1ccccc1[N+](=O)[O-])c1cc(C)c(cc1)C

InChI:

InChI=1/C15H13NO4/c1-10-7-8-12(9-11(10)2)20-15(17)13-5-3-4-6-14(13)16(18)19/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8791 kcal/mol

Physical Properties
Molecular Weight: 271.272 g/mol	logS: -5.23701	SlogP: 3.43084	Reactive groups: 0

Topological Properties
Globularity: 0.0170638	Sterimol/B1: 2.69534	Sterimol/B2: 3.0137	Sterimol/B3: 3.9814
Sterimol/B4: 5.20143	Sterimol/L: 14.9755

Surface and Volume Properties
Accessible surface: 485.46	Positive charged surface: 240.917	Negative charged surface: 244.543	Volume: 250.125
Hydrophobic surface: 394.465	Hydrophilic surface: 90.995

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