MMsINC Database Search


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MMsINC code: MMs00739987

Type: Neutral
Formula: C₁₈H₂₂O₃

SMILES:

O(CCCCOc1ccc(cc1)C)c1ccccc1OC

InChI:

InChI=1/C18H22O3/c1-15-9-11-16(12-10-15)20-13-5-6-14-21-18-8-4-3-7-17(18)19-2/h3-4,7-12H,5-6,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0018 kcal/mol

Physical Properties
Molecular Weight: 286.371 g/mol	logS: -4.20782	SlogP: 4.24162	Reactive groups: 0

Topological Properties
Globularity: 0.00790893	Sterimol/B1: 2.38262	Sterimol/B2: 2.51238	Sterimol/B3: 4.34496
Sterimol/B4: 5.65329	Sterimol/L: 19.6703

Surface and Volume Properties
Accessible surface: 604.16	Positive charged surface: 414.606	Negative charged surface: 189.554	Volume: 301.125
Hydrophobic surface: 583.956	Hydrophilic surface: 20.204

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.