MMsINC Database Search


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MMsINC code: MMs00699695

Type: Neutral
Formula: C₁₉H₂₄O₃

SMILES:

O1c2cc(OCCCC)c(cc2C2=C(CCCC2)C1=O)CC

InChI:

InChI=1/C19H24O3/c1-3-5-10-21-17-12-18-16(11-13(17)4-2)14-8-6-7-9-15(14)19(20)22-18/h11-12H,3-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3594 kcal/mol

Physical Properties
Molecular Weight: 300.398 g/mol	logS: -5.81702	SlogP: 4.67447	Reactive groups: 0

Topological Properties
Globularity: 0.0277967	Sterimol/B1: 2.91212	Sterimol/B2: 2.91879	Sterimol/B3: 4.42907
Sterimol/B4: 6.94505	Sterimol/L: 17.6081

Surface and Volume Properties
Accessible surface: 573.599	Positive charged surface: 410.397	Negative charged surface: 163.202	Volume: 307.875
Hydrophobic surface: 470.994	Hydrophilic surface: 102.605

Pharmacophoric Properties
Hydrogen bond donors: 0	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.