MMsINC Database Search


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MMsINC code: MMs00102750

Type: Neutral
Formula: C₁₅H₉NO₄

SMILES:

O1c2c(cccc2)C(=O)C=C1c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C15H9NO4/c17-13-9-15(20-14-8-4-2-6-11(13)14)10-5-1-3-7-12(10)16(18)19/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9551 kcal/mol

Physical Properties
Molecular Weight: 267.24 g/mol	logS: -5.33872	SlogP: 3.211	Reactive groups: 1

Topological Properties
Globularity: 0.054487	Sterimol/B1: 2.72187	Sterimol/B2: 3.41522	Sterimol/B3: 4.65
Sterimol/B4: 4.76642	Sterimol/L: 14.2315

Surface and Volume Properties
Accessible surface: 450.428	Positive charged surface: 210.952	Negative charged surface: 239.476	Volume: 232.875
Hydrophobic surface: 349.218	Hydrophilic surface: 101.21

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.