MMsINC Database Search


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MMsINC code: MMs01282526

Type: Neutral
Formula: C₂₁H₂₆O₃

SMILES:

O=C1/C(/CCCC1C1CCCCC1)=C/c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C21H26O3/c1-24-21(23)17-12-10-15(11-13-17)14-18-8-5-9-19(20(18)22)16-6-3-2-4-7-16/h10-14,16,19H,2-9H2,1H3/b18-14+/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5131 kcal/mol

Physical Properties
Molecular Weight: 326.436 g/mol	logS: -5.89243	SlogP: 4.8061	Reactive groups: 1

Topological Properties
Globularity: 0.0673801	Sterimol/B1: 3.12857	Sterimol/B2: 4.05495	Sterimol/B3: 4.77892
Sterimol/B4: 4.83066	Sterimol/L: 19.3349

Surface and Volume Properties
Accessible surface: 597.632	Positive charged surface: 425.543	Negative charged surface: 172.089	Volume: 333.75
Hydrophobic surface: 529.712	Hydrophilic surface: 67.92

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.