MMsINC Database Search


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MMsINC code: MMs00923369

Type: Neutral
Formula: C₂₀H₁₉NO₅

SMILES:

O1C=C(c2c(cccc2)C1=O)C(=O)N(CC)c1cc(OC)ccc1OC

InChI:

InChI=1/C20H19NO5/c1-4-21(17-11-13(24-2)9-10-18(17)25-3)19(22)16-12-26-20(23)15-8-6-5-7-14(15)16/h5-12H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.511 kcal/mol

Physical Properties
Molecular Weight: 353.374 g/mol	logS: -4.80979	SlogP: 3.2682	Reactive groups: 0

Topological Properties
Globularity: 0.0921262	Sterimol/B1: 2.42058	Sterimol/B2: 4.84826	Sterimol/B3: 5.34403
Sterimol/B4: 5.88944	Sterimol/L: 16.2524

Surface and Volume Properties
Accessible surface: 573.589	Positive charged surface: 362.701	Negative charged surface: 210.889	Volume: 332.625
Hydrophobic surface: 460.294	Hydrophilic surface: 113.295

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.