MMsINC Database Search


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MMsINC code: MMs03483158

Type: Neutral
Formula: C₂₀H₂₄O₃

SMILES:

O(C)c1cc(ccc1O)CCC(=O)CCCCc1ccccc1

InChI:

InChI=1/C20H24O3/c1-23-20-15-17(12-14-19(20)22)11-13-18(21)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,12,14-15,22H,5-6,9-11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4213 kcal/mol

Physical Properties
Molecular Weight: 312.409 g/mol	logS: -4.06334	SlogP: 4.31544	Reactive groups: 1

Topological Properties
Globularity: 0.032905	Sterimol/B1: 2.32998	Sterimol/B2: 3.18199	Sterimol/B3: 3.86255
Sterimol/B4: 7.16224	Sterimol/L: 20.4344

Surface and Volume Properties
Accessible surface: 629.894	Positive charged surface: 432.602	Negative charged surface: 197.293	Volume: 327.625
Hydrophobic surface: 543.887	Hydrophilic surface: 86.007

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.