MMsINC Database Search


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MMsINC code: MMs00745402

Type: Neutral
Formula: C₂₀H₂₄O₃

SMILES:

O(CCCCOc1ccc(OC)cc1)c1ccccc1CC=C

InChI:

InChI=1/C20H24O3/c1-3-8-17-9-4-5-10-20(17)23-16-7-6-15-22-19-13-11-18(21-2)12-14-19/h3-5,9-14H,1,6-8,15-16H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7721 kcal/mol

Physical Properties
Molecular Weight: 312.409 g/mol	logS: -4.89206	SlogP: 4.66167	Reactive groups: 0

Topological Properties
Globularity: 0.0155798	Sterimol/B1: 2.54298	Sterimol/B2: 3.51392	Sterimol/B3: 3.76263
Sterimol/B4: 6.78835	Sterimol/L: 20.108

Surface and Volume Properties
Accessible surface: 647.495	Positive charged surface: 439.475	Negative charged surface: 208.02	Volume: 331.875
Hydrophobic surface: 581.646	Hydrophilic surface: 65.849

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.