MMsINC Database Search


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MMsINC code: MMs02271876

Type: Neutral
Formula: C₁₆H₁₈O₃

SMILES:

O(CC(O)CO)c1cc(C)c(cc1)-c1ccccc1

InChI:

InChI=1/C16H18O3/c1-12-9-15(19-11-14(18)10-17)7-8-16(12)13-5-3-2-4-6-13/h2-9,14,17-18H,10-11H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6116 kcal/mol

Physical Properties
Molecular Weight: 258.317 g/mol	logS: -3.93048	SlogP: 2.39402	Reactive groups: 0

Topological Properties
Globularity: 0.0414437	Sterimol/B1: 2.29643	Sterimol/B2: 2.85819	Sterimol/B3: 3.56924
Sterimol/B4: 6.29389	Sterimol/L: 17.3425

Surface and Volume Properties
Accessible surface: 512.757	Positive charged surface: 324.965	Negative charged surface: 184.919	Volume: 258.25
Hydrophobic surface: 409.241	Hydrophilic surface: 103.516

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.