MMsINC Database Search


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MMsINC code: MMs00792772

Type: Neutral
Formula: C₁₈H₂₁NO₄

SMILES:

O(C(C)C)c1ccc(cc1OC)C(=O)Nc1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.725 kcal/mol

Physical Properties
Molecular Weight: 315.369 g/mol	logS: -4.16043	SlogP: 3.7433	Reactive groups: 0

Topological Properties
Globularity: 0.0240981	Sterimol/B1: 2.39196	Sterimol/B2: 3.44921	Sterimol/B3: 4.07241
Sterimol/B4: 7.19679	Sterimol/L: 19.2505

Surface and Volume Properties
Accessible surface: 593.854	Positive charged surface: 417.836	Negative charged surface: 176.017	Volume: 309.125
Hydrophobic surface: 492.416	Hydrophilic surface: 101.438

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.