MMsINC Database Search


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MMsINC code: MMs00739917

Type: Neutral
Formula: C₁₈H₂₂O₃

SMILES:

O(CCCCOc1ccc(OC)cc1)c1ccc(cc1)C

InChI:

InChI=1/C18H22O3/c1-15-5-7-17(8-6-15)20-13-3-4-14-21-18-11-9-16(19-2)10-12-18/h5-12H,3-4,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3683 kcal/mol

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

Topological Properties
Globularity: 0.0071248	Sterimol/B1: 2.3787	Sterimol/B2: 2.51226	Sterimol/B3: 4.2209
Sterimol/B4: 4.50054	Sterimol/L: 21.4745

Surface and Volume Properties
Accessible surface: 605.028	Positive charged surface: 411.038	Negative charged surface: 193.99	Volume: 298.125
Hydrophobic surface: 582.145	Hydrophilic surface: 22.883

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.