MMsINC Database Search


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MMsINC code: MMs00584250

Type: Neutral
Formula: C₁₇H₁₈O₃

SMILES:

O(C(=O)COc1ccc(cc1)C)c1ccc(cc1)CC

InChI:

InChI=1/C17H18O3/c1-3-14-6-10-16(11-7-14)20-17(18)12-19-15-8-4-13(2)5-9-15/h4-11H,3,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1079 kcal/mol

Physical Properties
Molecular Weight: 270.328 g/mol	logS: -5.03882	SlogP: 3.54179	Reactive groups: 0

Topological Properties
Globularity: 0.0265701	Sterimol/B1: 2.60848	Sterimol/B2: 3.24569	Sterimol/B3: 3.85954
Sterimol/B4: 3.95319	Sterimol/L: 19.5232

Surface and Volume Properties
Accessible surface: 555.815	Positive charged surface: 336.742	Negative charged surface: 219.073	Volume: 277.25
Hydrophobic surface: 487.797	Hydrophilic surface: 68.018

Pharmacophoric Properties
Hydrogen bond donors: 0	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.