MMsINC Database Search


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MMsINC code: MMs02214627

Type: Neutral
Formula: C₁₇H₂₀O₃

SMILES:

O(Cc1ccccc1)CC(O)COCc1ccccc1

InChI:

InChI=1/C17H20O3/c18-17(13-19-11-15-7-3-1-4-8-15)14-20-12-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9875 kcal/mol

Physical Properties
Molecular Weight: 272.344 g/mol	logS: -3.20908	SlogP: 3.3137	Reactive groups: 0

Topological Properties
Globularity: 0.0628871	Sterimol/B1: 2.78657	Sterimol/B2: 3.05244	Sterimol/B3: 4.21583
Sterimol/B4: 4.88815	Sterimol/L: 18.4521

Surface and Volume Properties
Accessible surface: 585.166	Positive charged surface: 367.036	Negative charged surface: 218.13	Volume: 282.5
Hydrophobic surface: 518.97	Hydrophilic surface: 66.196

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.