MMsINC Database Search


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MMsINC code: MMs01754321

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O1C(Nc2c(cccc2C)C)c2c(c(OC)c(OC)cc2)C1=O

InChI:

InChI=1/C18H19NO4/c1-10-6-5-7-11(2)15(10)19-17-12-8-9-13(21-3)16(22-4)14(12)18(20)23-17/h5-9,17,19H,1-4H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.064 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -3.78224	SlogP: 3.69724	Reactive groups: 0

Topological Properties
Globularity: 0.0337681	Sterimol/B1: 2.27151	Sterimol/B2: 2.52064	Sterimol/B3: 3.11007
Sterimol/B4: 7.48242	Sterimol/L: 15.8381

Surface and Volume Properties
Accessible surface: 539.284	Positive charged surface: 372.979	Negative charged surface: 166.306	Volume: 302
Hydrophobic surface: 465.77	Hydrophilic surface: 73.514

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.