MMsINC Database Search


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MMsINC code: MMs02119867

Type: Neutral
Formula: C₁₉H₁₅NO₅

SMILES:

O1CC=2Nc3c(cc4OCOc4c3)C(C=2C1=O)c1ccccc1OC

InChI:

InChI=1/C19H15NO5/c1-22-14-5-3-2-4-10(14)17-11-6-15-16(25-9-24-15)7-12(11)20-13-8-23-19(21)18(13)17/h2-7,17,20H,8-9H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7519 kcal/mol

Physical Properties
Molecular Weight: 337.331 g/mol	logS: -4.15112	SlogP: 2.7922	Reactive groups: 0

Topological Properties
Globularity: 0.241005	Sterimol/B1: 2.5338	Sterimol/B2: 2.5628	Sterimol/B3: 6.7884
Sterimol/B4: 8.51338	Sterimol/L: 12.8343

Surface and Volume Properties
Accessible surface: 539.184	Positive charged surface: 368.863	Negative charged surface: 170.321	Volume: 302.875
Hydrophobic surface: 385.177	Hydrophilic surface: 154.007

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.