MMsINC Database Search


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MMsINC code: MMs00285310

Type: Neutral
Formula: C₂₁H₂₄O₂

SMILES:

O=C(CCCCCCCC(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H24O2/c22-20(18-12-6-4-7-13-18)16-10-2-1-3-11-17-21(23)19-14-8-5-9-15-19/h4-9,12-15H,1-3,10-11,16-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1076 kcal/mol

Physical Properties
Molecular Weight: 308.421 g/mol	logS: -5.50208	SlogP: 5.4829	Reactive groups: 0

Topological Properties
Globularity: 0.00694151	Sterimol/B1: 2.37459	Sterimol/B2: 2.37656	Sterimol/B3: 3.36293
Sterimol/B4: 4.72887	Sterimol/L: 22.5934

Surface and Volume Properties
Accessible surface: 639.507	Positive charged surface: 401.485	Negative charged surface: 238.023	Volume: 334.375
Hydrophobic surface: 573.483	Hydrophilic surface: 66.024

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.