MMsINC Database Search


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MMsINC code: MMs03091132

Type: Neutral
Formula: C₁₉H₂₂O₂

SMILES:

Oc1cc(cc(O)c1CC=C(C)C)CCc1ccccc1

InChI:

InChI=1/C19H22O2/c1-14(2)8-11-17-18(20)12-16(13-19(17)21)10-9-15-6-4-3-5-7-15/h3-8,12-13,20-21H,9-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2452 kcal/mol

Physical Properties
Molecular Weight: 282.383 g/mol	logS: -4.97124	SlogP: 4.39161	Reactive groups: 0

Topological Properties
Globularity: 0.0437133	Sterimol/B1: 2.33281	Sterimol/B2: 3.01743	Sterimol/B3: 4.77204
Sterimol/B4: 5.65682	Sterimol/L: 17.9701

Surface and Volume Properties
Accessible surface: 563.963	Positive charged surface: 354.175	Negative charged surface: 209.788	Volume: 302
Hydrophobic surface: 481.351	Hydrophilic surface: 82.612

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.