MMsINC Database Search


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MMsINC code: MMs00593503

Type: Neutral
Formula: C₁₉H₁₇NO₄

SMILES:

O(C)c1cccc(OC)c1C(Oc1c2nc(ccc2ccc1)C)=O

InChI:

InChI=1/C19H17NO4/c1-12-10-11-13-6-4-9-16(18(13)20-12)24-19(21)17-14(22-2)7-5-8-15(17)23-3/h4-11H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.118 kcal/mol

Physical Properties
Molecular Weight: 323.348 g/mol	logS: -4.50163	SlogP: 3.77962	Reactive groups: 0

Topological Properties
Globularity: 0.0198507	Sterimol/B1: 2.27726	Sterimol/B2: 2.67132	Sterimol/B3: 3.5135
Sterimol/B4: 8.92802	Sterimol/L: 14.0493

Surface and Volume Properties
Accessible surface: 547.833	Positive charged surface: 361.104	Negative charged surface: 181.477	Volume: 308.875
Hydrophobic surface: 503.239	Hydrophilic surface: 44.594

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.