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MMsINC code: MMs02879614

Type: Neutral
Formula: C₁₇H₁₈O₃

SMILES:

O(C(=O)C(O)(c1ccccc1)c1ccccc1)CCC

InChI:

InChI=1/C17H18O3/c1-2-13-20-16(18)17(19,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12,19H,2,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7081 kcal/mol

Physical Properties
Molecular Weight: 270.328 g/mol	logS: -3.86095	SlogP: 3.1872	Reactive groups: 0

Topological Properties
Globularity: 0.182471	Sterimol/B1: 3.7196	Sterimol/B2: 4.14025	Sterimol/B3: 4.20866
Sterimol/B4: 7.12924	Sterimol/L: 14.0067

Surface and Volume Properties
Accessible surface: 526.79	Positive charged surface: 319.923	Negative charged surface: 206.867	Volume: 272.625
Hydrophobic surface: 458.917	Hydrophilic surface: 67.873

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.