MMsINC Database Search


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MMsINC code: MMs02638139

Type: Neutral
Formula: C₁₄H₁₁NO₄

SMILES:

O(C)c1cc(ccc1)C(ON=C1C=CC(=O)C=C1)=O

InChI:

InChI=1/C14H11NO4/c1-18-13-4-2-3-10(9-13)14(17)19-15-11-5-7-12(16)8-6-11/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0644 kcal/mol

Physical Properties
Molecular Weight: 257.245 g/mol	logS: -3.75533	SlogP: 1.9031	Reactive groups: 1

Topological Properties
Globularity: 0.00293121	Sterimol/B1: 2.37398	Sterimol/B2: 2.37641	Sterimol/B3: 3.82823
Sterimol/B4: 4.52473	Sterimol/L: 17.1145

Surface and Volume Properties
Accessible surface: 487.939	Positive charged surface: 266.087	Negative charged surface: 221.852	Volume: 238.625
Hydrophobic surface: 365.104	Hydrophilic surface: 122.835

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.