MMsINC Database Search


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MMsINC code: MMs00739923

Type: Neutral
Formula: C₂₀H₂₀O₃

SMILES:

O(CCCOc1ccc(OC)cc1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C20H20O3/c1-21-17-10-12-18(13-11-17)22-14-5-15-23-20-9-4-7-16-6-2-3-8-19(16)20/h2-4,6-13H,5,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6225 kcal/mol

Physical Properties
Molecular Weight: 308.377 g/mol	logS: -5.41001	SlogP: 4.6963	Reactive groups: 0

Topological Properties
Globularity: 0.00551691	Sterimol/B1: 2.37575	Sterimol/B2: 2.38877	Sterimol/B3: 3.69424
Sterimol/B4: 6.04584	Sterimol/L: 20.3236

Surface and Volume Properties
Accessible surface: 608.891	Positive charged surface: 384.574	Negative charged surface: 213.246	Volume: 312.25
Hydrophobic surface: 589.759	Hydrophilic surface: 19.132

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.