MMsINC Database Search


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MMsINC code: MMs01754643

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

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

InChI:

InChI=1/C19H21NO4/c1-5-12-8-6-7-11(2)16(12)20-18-13-9-10-14(22-3)17(23-4)15(13)19(21)24-18/h6-10,18,20H,5H2,1-4H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.887 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -4.29746	SlogP: 3.95119	Reactive groups: 0

Topological Properties
Globularity: 0.0587239	Sterimol/B1: 2.0605	Sterimol/B2: 2.58676	Sterimol/B3: 4.99061
Sterimol/B4: 7.64185	Sterimol/L: 15.8317

Surface and Volume Properties
Accessible surface: 561.317	Positive charged surface: 384.746	Negative charged surface: 176.571	Volume: 319.625
Hydrophobic surface: 468.533	Hydrophilic surface: 92.784

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.