MMsINC Database Search


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MMsINC code: MMs01522727

Type: Neutral
Formula: C₁₈H₂₁NO₄

SMILES:

O(C)c1ccccc1CCC(=O)Nc1ccc(OC)cc1OC

InChI:

InChI=1/C18H21NO4/c1-21-14-9-10-15(17(12-14)23-3)19-18(20)11-8-13-6-4-5-7-16(13)22-2/h4-7,9-10,12H,8,11H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.211 kcal/mol

Physical Properties
Molecular Weight: 315.369 g/mol	logS: -3.4494	SlogP: 3.28367	Reactive groups: 0

Topological Properties
Globularity: 0.0702938	Sterimol/B1: 2.15579	Sterimol/B2: 3.31446	Sterimol/B3: 4.81219
Sterimol/B4: 8.1068	Sterimol/L: 17.9066

Surface and Volume Properties
Accessible surface: 604.311	Positive charged surface: 455.362	Negative charged surface: 148.95	Volume: 310.375
Hydrophobic surface: 548.797	Hydrophilic surface: 55.514

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.