MMsINC Database Search


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MMsINC code: MMs03724216

Type: Neutral
Formula: C₁₉H₂₂O₃

SMILES:

O1C2=C(CCCCC2)C(O)=C(C(CC)c2ccccc2)C1=O

InChI:

InChI=1/C19H22O3/c1-2-14(13-9-5-3-6-10-13)17-18(20)15-11-7-4-8-12-16(15)22-19(17)21/h3,5-6,9-10,14,20H,2,4,7-8,11-12H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0276 kcal/mol

Physical Properties
Molecular Weight: 298.382 g/mol	logS: -5.24291	SlogP: 4.7673	Reactive groups: 0

Topological Properties
Globularity: 0.173349	Sterimol/B1: 2.49295	Sterimol/B2: 2.85875	Sterimol/B3: 5.05628
Sterimol/B4: 7.24709	Sterimol/L: 14.1604

Surface and Volume Properties
Accessible surface: 522.554	Positive charged surface: 331.543	Negative charged surface: 191.011	Volume: 297.5
Hydrophobic surface: 448.233	Hydrophilic surface: 74.321

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.