MMsINC Database Search


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MMsINC code: MMs02483681

Type: Neutral
Formula: C₁₆H₁₆O₃

SMILES:

O1c2c(CCC1c1ccccc1)c(OC)cc(O)c2

InChI:

InChI=1/C16H16O3/c1-18-15-9-12(17)10-16-13(15)7-8-14(19-16)11-5-3-2-4-6-11/h2-6,9-10,14,17H,7-8H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.233 kcal/mol

Physical Properties
Molecular Weight: 256.301 g/mol	logS: -3.27723	SlogP: 3.56257	Reactive groups: 0

Topological Properties
Globularity: 0.0555564	Sterimol/B1: 2.4918	Sterimol/B2: 3.0063	Sterimol/B3: 3.56067
Sterimol/B4: 6.44802	Sterimol/L: 14.8906

Surface and Volume Properties
Accessible surface: 494.697	Positive charged surface: 338.138	Negative charged surface: 156.559	Volume: 252.75
Hydrophobic surface: 433.66	Hydrophilic surface: 61.037

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.