MMsINC Database Search


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MMsINC code: MMs01737554

Type: Neutral
Formula: C₂₀H₁₅NO₅

SMILES:

O1C2=C(C(C(C(OC)=O)=C1N)c1ccccc1)C(Oc1c2cccc1)=O

InChI:

InChI=1/C20H15NO5/c1-24-19(22)16-14(11-7-3-2-4-8-11)15-17(26-18(16)21)12-9-5-6-10-13(12)25-20(15)23/h2-10,14H,21H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8296 kcal/mol

Physical Properties
Molecular Weight: 349.342 g/mol	logS: -5.77643	SlogP: 2.474	Reactive groups: 0

Topological Properties
Globularity: 0.137737	Sterimol/B1: 3.03875	Sterimol/B2: 3.6696	Sterimol/B3: 4.88571
Sterimol/B4: 7.52595	Sterimol/L: 15.1431

Surface and Volume Properties
Accessible surface: 561.444	Positive charged surface: 343.739	Negative charged surface: 217.704	Volume: 313.5
Hydrophobic surface: 432.961	Hydrophilic surface: 128.483

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.