MMsINC Database Search


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MMsINC code: MMs03522271

Type: Neutral
Formula: C₁₆H₁₆O₃

SMILES:

OC1c2c(C=CC1O)c(c1c(cccc1)c2CO)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.911 kcal/mol

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

Topological Properties
Globularity: 0.0691595	Sterimol/B1: 2.00426	Sterimol/B2: 3.10938	Sterimol/B3: 3.45847
Sterimol/B4: 8.40006	Sterimol/L: 12.3508

Surface and Volume Properties
Accessible surface: 449.478	Positive charged surface: 295.071	Negative charged surface: 144.432	Volume: 244.75
Hydrophobic surface: 315.034	Hydrophilic surface: 134.444

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.