MMsINC Database Search


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MMsINC code: MMs02262464

Type: Neutral
Formula: C₁₆H₁₆O₃

SMILES:

O1CC(Cc2c1c(O)c(O)cc2)c1ccc(cc1)C

InChI:

InChI=1/C16H16O3/c1-10-2-4-11(5-3-10)13-8-12-6-7-14(17)15(18)16(12)19-9-13/h2-7,13,17-18H,8-9H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2099 kcal/mol

Physical Properties
Molecular Weight: 256.301 g/mol	logS: -3.07308	SlogP: 3.12489	Reactive groups: 0

Topological Properties
Globularity: 0.0687265	Sterimol/B1: 3.27646	Sterimol/B2: 3.98247	Sterimol/B3: 4.16387
Sterimol/B4: 4.28268	Sterimol/L: 15.7254

Surface and Volume Properties
Accessible surface: 486.524	Positive charged surface: 313.559	Negative charged surface: 172.965	Volume: 249.375
Hydrophobic surface: 383.804	Hydrophilic surface: 102.72

Pharmacophoric Properties
Hydrogen bond donors: 2	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.