MMsINC Database Search


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MMsINC code: MMs00465765

Type: Neutral
Formula: C₂₀H₁₅NO₄

SMILES:

O1C(N(CC1=O)C(Oc1ccccc1)=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C20H15NO4/c22-18-13-21(20(23)24-15-9-2-1-3-10-15)19(25-18)17-12-6-8-14-7-4-5-11-16(14)17/h1-12,19H,13H2/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1937 kcal/mol

Physical Properties
Molecular Weight: 333.343 g/mol	logS: -5.54979	SlogP: 3.9917	Reactive groups: 0

Topological Properties
Globularity: 0.144126	Sterimol/B1: 2.92211	Sterimol/B2: 3.42327	Sterimol/B3: 4.98708
Sterimol/B4: 7.81322	Sterimol/L: 15.5427

Surface and Volume Properties
Accessible surface: 571.255	Positive charged surface: 304.604	Negative charged surface: 256.806	Volume: 309.75
Hydrophobic surface: 474.804	Hydrophilic surface: 96.451

Pharmacophoric Properties
Hydrogen bond donors: 0	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.