MMsINC Database Search


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MMsINC code: MMs00010714

Type: Neutral
Formula: C₁₈H₂₆O₄

SMILES:

O(C(=O)c1ccccc1C(OCCCCC)=O)CCCCC

InChI:

InChI=1/C18H26O4/c1-3-5-9-13-21-17(19)15-11-7-8-12-16(15)18(20)22-14-10-6-4-2/h7-8,11-12H,3-6,9-10,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9565 kcal/mol

Physical Properties
Molecular Weight: 306.402 g/mol	logS: -5.26718	SlogP: 4.3806	Reactive groups: 0

Topological Properties
Globularity: 0.0222536	Sterimol/B1: 2.36236	Sterimol/B2: 3.0153	Sterimol/B3: 3.63622
Sterimol/B4: 10.3617	Sterimol/L: 19.753

Surface and Volume Properties
Accessible surface: 658.317	Positive charged surface: 473.121	Negative charged surface: 185.196	Volume: 323.625
Hydrophobic surface: 556.662	Hydrophilic surface: 101.655

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.