MMsINC Database Search


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MMsINC code: MMs02226572

Type: Neutral
Formula: C₂₁H₂₆O₃

SMILES:

Oc1cccc(O)c1C(=O)CCCCCCCCc1ccccc1

InChI:

InChI=1/C21H26O3/c22-18(21-19(23)15-10-16-20(21)24)14-9-4-2-1-3-6-11-17-12-7-5-8-13-17/h5,7-8,10,12-13,15-16,23-24H,1-4,6,9,11,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3988 kcal/mol

Physical Properties
Molecular Weight: 326.436 g/mol	logS: -5.7685	SlogP: 5.25387	Reactive groups: 0

Topological Properties
Globularity: 0.0228302	Sterimol/B1: 3.26818	Sterimol/B2: 3.59985	Sterimol/B3: 3.74718
Sterimol/B4: 5.18808	Sterimol/L: 22.1669

Surface and Volume Properties
Accessible surface: 657.646	Positive charged surface: 446.021	Negative charged surface: 211.625	Volume: 342
Hydrophobic surface: 556.628	Hydrophilic surface: 101.018

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.