MMsINC Database Search


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MMsINC code: MMs03083072

Type: Neutral
Formula: C₂₀H₃₀O₄

SMILES:

O(C(=O)c1ccccc1C(OCCCC)=O)CC(CCCC)CC

InChI:

InChI=1/C20H30O4/c1-4-7-11-16(6-3)15-24-20(22)18-13-10-9-12-17(18)19(21)23-14-8-5-2/h9-10,12-13,16H,4-8,11,14-15H2,1-3H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0083 kcal/mol

Physical Properties
Molecular Weight: 334.456 g/mol	logS: -5.98417	SlogP: 5.0167	Reactive groups: 0

Topological Properties
Globularity: 0.0452297	Sterimol/B1: 3.73078	Sterimol/B2: 3.99423	Sterimol/B3: 4.29175
Sterimol/B4: 8.95079	Sterimol/L: 19.8946

Surface and Volume Properties
Accessible surface: 680.109	Positive charged surface: 487.113	Negative charged surface: 192.995	Volume: 356.125
Hydrophobic surface: 568.558	Hydrophilic surface: 111.551

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.