MMsINC Database Search


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MMsINC code: MMs01501841

Type: Neutral
Formula: C₁₈H₂₁NO₄

SMILES:

O(C)c1c(OC)cc(cc1OC)CC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C18H21NO4/c1-12-5-7-14(8-6-12)19-17(20)11-13-9-15(21-2)18(23-4)16(10-13)22-3/h5-10H,11H2,1-4H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.99 kcal/mol

Physical Properties
Molecular Weight: 315.369 g/mol	logS: -4.0414	SlogP: 3.20199	Reactive groups: 0

Topological Properties
Globularity: 0.0837968	Sterimol/B1: 2.50311	Sterimol/B2: 5.5365	Sterimol/B3: 5.60932
Sterimol/B4: 6.1619	Sterimol/L: 17.3301

Surface and Volume Properties
Accessible surface: 606.539	Positive charged surface: 467.241	Negative charged surface: 139.298	Volume: 312.125
Hydrophobic surface: 548.264	Hydrophilic surface: 58.275

Pharmacophoric Properties
Hydrogen bond donors: 1	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.