MMsINC Database Search


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MMsINC code: MMs00610110

Type: Neutral
Formula: C₁₈H₂₁NO₄

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C18H21NO4/c1-12-5-7-13(8-6-12)11-19-18(20)14-9-15(21-2)17(23-4)16(10-14)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)=89.4825 kcal/mol

Physical Properties
Molecular Weight: 315.369 g/mol	logS: -3.92397	SlogP: 3.21722	Reactive groups: 0

Topological Properties
Globularity: 0.0468304	Sterimol/B1: 3.5772	Sterimol/B2: 3.67499	Sterimol/B3: 4.69864
Sterimol/B4: 5.74161	Sterimol/L: 17.0538

Surface and Volume Properties
Accessible surface: 611.383	Positive charged surface: 451.026	Negative charged surface: 160.357	Volume: 312
Hydrophobic surface: 544.08	Hydrophilic surface: 67.303

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.