MMsINC Database Search


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MMsINC code: MMs02401383

Type: Neutral
Formula: C₁₅H₁₁NO₄

SMILES:

O(C(=O)C)C1c2c(cc([N+](=O)[O-])cc2)-c2c1cccc2

InChI:

InChI=1/C15H11NO4/c1-9(17)20-15-12-5-3-2-4-11(12)14-8-10(16(18)19)6-7-13(14)15/h2-8,15H,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0294 kcal/mol

Physical Properties
Molecular Weight: 269.256 g/mol	logS: -5.11298	SlogP: 3.3232	Reactive groups: 0

Topological Properties
Globularity: 0.0525727	Sterimol/B1: 2.40864	Sterimol/B2: 2.4228	Sterimol/B3: 3.97691
Sterimol/B4: 8.71196	Sterimol/L: 13.4381

Surface and Volume Properties
Accessible surface: 474.146	Positive charged surface: 208.79	Negative charged surface: 254.568	Volume: 241.875
Hydrophobic surface: 359.765	Hydrophilic surface: 114.381

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.