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MMsINC code: MMs03033920

Type: Neutral
Formula: C₁₉H₂₂O₃

SMILES:

O(C(CCCCC)C(O)=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C19H22O3/c1-2-3-5-10-18(19(20)21)22-17-13-11-16(12-14-17)15-8-6-4-7-9-15/h4,6-9,11-14,18H,2-3,5,10H2,1H3,(H,20,21)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7733 kcal/mol

Physical Properties
Molecular Weight: 298.382 g/mol	logS: -5.93212	SlogP: 4.7659	Reactive groups: 0

Topological Properties
Globularity: 0.0564907	Sterimol/B1: 2.48702	Sterimol/B2: 3.1338	Sterimol/B3: 4.4637
Sterimol/B4: 8.29148	Sterimol/L: 18.3324

Surface and Volume Properties
Accessible surface: 588.582	Positive charged surface: 351.14	Negative charged surface: 227.046	Volume: 306.875
Hydrophobic surface: 477.352	Hydrophilic surface: 111.23

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs03033921
PUBCHEM-ZINC03650675