MMsINC Database Search


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MMsINC code: MMs03522272

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)=89.4713 kcal/mol

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

Topological Properties
Globularity: 0.0926759	Sterimol/B1: 1.969	Sterimol/B2: 3.49069	Sterimol/B3: 3.71691
Sterimol/B4: 8.52682	Sterimol/L: 12.2915

Surface and Volume Properties
Accessible surface: 453.938	Positive charged surface: 286.6	Negative charged surface: 156.84	Volume: 246.5
Hydrophobic surface: 300.377	Hydrophilic surface: 153.561

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.