MMsINC Database Search


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MMsINC code: MMs03297105

Type: Neutral
Formula: C₂₀H₂₄O₂

SMILES:

Oc1ccc(cc1\C=C\c1ccccc1O)CCCCCC

InChI:

InChI=1/C20H24O2/c1-2-3-4-5-8-16-11-14-20(22)18(15-16)13-12-17-9-6-7-10-19(17)21/h6-7,9-15,21-22H,2-5,8H2,1H3/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0424 kcal/mol

Physical Properties
Molecular Weight: 296.41 g/mol	logS: -5.95828	SlogP: 5.39097	Reactive groups: 0

Topological Properties
Globularity: 0.034803	Sterimol/B1: 2.19104	Sterimol/B2: 3.39699	Sterimol/B3: 4.41753
Sterimol/B4: 8.47362	Sterimol/L: 18.1681

Surface and Volume Properties
Accessible surface: 627.471	Positive charged surface: 399.898	Negative charged surface: 227.573	Volume: 319.125
Hydrophobic surface: 512.759	Hydrophilic surface: 114.712

Pharmacophoric Properties
Hydrogen bond donors: 2	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.