MMsINC Database Search


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MMsINC code: MMs03806675

Type: Neutral
Formula: C₁₉H₂₂O₃

SMILES:

O1C2=C(CCCCCC2)C(O)=C(CCc2ccccc2)C1=O

InChI:

InChI=1/C19H22O3/c20-18-15-10-6-1-2-7-11-17(15)22-19(21)16(18)13-12-14-8-4-3-5-9-14/h3-5,8-9,20H,1-2,6-7,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8918 kcal/mol

Physical Properties
Molecular Weight: 298.382 g/mol	logS: -4.92306	SlogP: 4.59637	Reactive groups: 0

Topological Properties
Globularity: 0.0684053	Sterimol/B1: 3.48121	Sterimol/B2: 3.72448	Sterimol/B3: 3.99856
Sterimol/B4: 4.88241	Sterimol/L: 15.9927

Surface and Volume Properties
Accessible surface: 531.389	Positive charged surface: 328.33	Negative charged surface: 203.059	Volume: 299.75
Hydrophobic surface: 459.046	Hydrophilic surface: 72.343

Pharmacophoric Properties
Hydrogen bond donors: 1	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.