MMsINC Database Search


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MMsINC code: MMs03522279

Type: Neutral
Formula: C₁₆H₁₆O₃

SMILES:

OC1c2c(C=CC1O)c(c1c(cccc1)c2C)CO

InChI:

InChI=1/C16H16O3/c1-9-10-4-2-3-5-11(10)13(8-17)12-6-7-14(18)16(19)15(9)12/h2-7,14,16-19H,8H2,1H3/t14-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7384 kcal/mol

Physical Properties
Molecular Weight: 256.301 g/mol	logS: -3.7044	SlogP: 2.42352	Reactive groups: 0

Topological Properties
Globularity: 0.090336	Sterimol/B1: 1.969	Sterimol/B2: 3.42207	Sterimol/B3: 3.62883
Sterimol/B4: 8.56071	Sterimol/L: 12.3182

Surface and Volume Properties
Accessible surface: 457.039	Positive charged surface: 286.542	Negative charged surface: 160.483	Volume: 247.25
Hydrophobic surface: 297.312	Hydrophilic surface: 159.727

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.