MMsINC Database Search


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MMsINC code: MMs02793613

Type: Neutral
Formula: C₁₇H₁₈O₂

SMILES:

O(C(=O)c1ccc(cc1)C(C)C)c1ccc(cc1)C

InChI:

InChI=1/C17H18O2/c1-12(2)14-6-8-15(9-7-14)17(18)19-16-10-4-13(3)5-11-16/h4-12H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8921 kcal/mol

Physical Properties
Molecular Weight: 254.329 g/mol	logS: -5.47722	SlogP: 4.33762	Reactive groups: 0

Topological Properties
Globularity: 0.0456225	Sterimol/B1: 3.2277	Sterimol/B2: 3.35723	Sterimol/B3: 3.56497
Sterimol/B4: 3.86666	Sterimol/L: 17.1246

Surface and Volume Properties
Accessible surface: 521.323	Positive charged surface: 318.371	Negative charged surface: 202.952	Volume: 267.875
Hydrophobic surface: 449.005	Hydrophilic surface: 72.318

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