MMsINC Database Search


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MMsINC code: MMs03355544

Type: Neutral
Formula: C₁₈H₂₇NO₄

SMILES:

O(CC)c1c(OCC)cc(cc1OCC)C(=O)N1CCCCC1

InChI:

InChI=1/C18H27NO4/c1-4-21-15-12-14(18(20)19-10-8-7-9-11-19)13-16(22-5-2)17(15)23-6-3/h12-13H,4-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5921 kcal/mol

Physical Properties
Molecular Weight: 321.417 g/mol	logS: -3.31194	SlogP: 3.5088	Reactive groups: 0

Topological Properties
Globularity: 0.126321	Sterimol/B1: 2.19507	Sterimol/B2: 3.20163	Sterimol/B3: 4.68149
Sterimol/B4: 11.729	Sterimol/L: 14.7381

Surface and Volume Properties
Accessible surface: 618.769	Positive charged surface: 472.049	Negative charged surface: 146.721	Volume: 329
Hydrophobic surface: 503.177	Hydrophilic surface: 115.592

Pharmacophoric Properties
Hydrogen bond donors: 0	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.