MMsINC Database Search


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MMsINC code: MMs00603381

Type: Neutral
Formula: C₁₈H₂₂O₄

SMILES:

O(C(=O)C)C1(CCCCC1)C(=O)\C=C\c1ccc(OC)cc1

InChI:

InChI=1/C18H22O4/c1-14(19)22-18(12-4-3-5-13-18)17(20)11-8-15-6-9-16(21-2)10-7-15/h6-11H,3-5,12-13H2,1-2H3/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6681 kcal/mol

Physical Properties
Molecular Weight: 302.37 g/mol	logS: -4.13266	SlogP: 3.5435	Reactive groups: 1

Topological Properties
Globularity: 0.108039	Sterimol/B1: 2.19731	Sterimol/B2: 2.53681	Sterimol/B3: 6.20334
Sterimol/B4: 7.08871	Sterimol/L: 16.5376

Surface and Volume Properties
Accessible surface: 555.396	Positive charged surface: 369.086	Negative charged surface: 186.309	Volume: 301.25
Hydrophobic surface: 502.668	Hydrophilic surface: 52.728

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.