MMsINC Database Search


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MMsINC code: MMs02339576

Type: Neutral
Formula: C₁₇H₁₈O₂

SMILES:

O(C(=O)C(Cc1ccccc1)c1ccccc1)CC

InChI:

InChI=1/C17H18O2/c1-2-19-17(18)16(15-11-7-4-8-12-15)13-14-9-5-3-6-10-14/h3-12,16H,2,13H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5477 kcal/mol

Physical Properties
Molecular Weight: 254.329 g/mol	logS: -3.85922	SlogP: 3.57597	Reactive groups: 0

Topological Properties
Globularity: 0.134921	Sterimol/B1: 2.9847	Sterimol/B2: 3.95998	Sterimol/B3: 4.24858
Sterimol/B4: 6.52807	Sterimol/L: 14.7745

Surface and Volume Properties
Accessible surface: 504.727	Positive charged surface: 321.83	Negative charged surface: 182.897	Volume: 267
Hydrophobic surface: 451.936	Hydrophilic surface: 52.791

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.