MMsINC Database Search


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MMsINC code: MMs01523038

Type: Neutral
Formula: C₁₈H₂₁NO₄

SMILES:

O(CCC(=O)Nc1cc(OC)ccc1)c1ccc(OCC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7847 kcal/mol

Physical Properties
Molecular Weight: 315.369 g/mol	logS: -3.74158	SlogP: 3.5015	Reactive groups: 0

Topological Properties
Globularity: 0.0149125	Sterimol/B1: 2.57099	Sterimol/B2: 2.63679	Sterimol/B3: 3.33152
Sterimol/B4: 6.79445	Sterimol/L: 21.3618

Surface and Volume Properties
Accessible surface: 618.267	Positive charged surface: 427.386	Negative charged surface: 190.88	Volume: 311
Hydrophobic surface: 529.684	Hydrophilic surface: 88.583

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.