MMsINC Database Search


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MMsINC code: MMs02662864

Type: Neutral
Formula: C₁₄H₁₁NO₄

SMILES:

O(C(=O)C)c1ccccc1C(Oc1ncccc1)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7958 kcal/mol

Physical Properties
Molecular Weight: 257.245 g/mol	logS: -2.90558	SlogP: 2.2261	Reactive groups: 0

Topological Properties
Globularity: 0.0211341	Sterimol/B1: 1.97415	Sterimol/B2: 2.7214	Sterimol/B3: 3.05678
Sterimol/B4: 8.8514	Sterimol/L: 13.6589

Surface and Volume Properties
Accessible surface: 483.603	Positive charged surface: 289.898	Negative charged surface: 193.705	Volume: 234.125
Hydrophobic surface: 412.823	Hydrophilic surface: 70.78

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.