MMsINC Database Search


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MMsINC code: MMs02127316

Type: Neutral
Formula: C₁₉H₁₁NO₄

SMILES:

O1c2c(C=C(c3ccc([N+](=O)[O-])cc3)C1=O)c1c(cc2)cccc1

InChI:

InChI=1/C19H11NO4/c21-19-16(13-5-8-14(9-6-13)20(22)23)11-17-15-4-2-1-3-12(15)7-10-18(17)24-19/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.044 kcal/mol

Physical Properties
Molecular Weight: 317.3 g/mol	logS: -7.2166	SlogP: 4.2076	Reactive groups: 0

Topological Properties
Globularity: 0.0346898	Sterimol/B1: 2.9504	Sterimol/B2: 3.11602	Sterimol/B3: 3.41838
Sterimol/B4: 6.93388	Sterimol/L: 16.428

Surface and Volume Properties
Accessible surface: 530.649	Positive charged surface: 222.213	Negative charged surface: 297.365	Volume: 283.125
Hydrophobic surface: 392.499	Hydrophilic surface: 138.15

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.