MMsINC Database Search


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MMsINC code: MMs02672547

Type: Neutral
Formula: C₁₇H₁₈O₂

SMILES:

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

InChI:

InChI=1/C17H18O2/c1-13(15-9-5-3-6-10-15)17(19-14(2)18)16-11-7-4-8-12-16/h3-13,17H,1-2H3/t13-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4663 kcal/mol

Physical Properties
Molecular Weight: 254.329 g/mol	logS: -3.80511	SlogP: 4.19	Reactive groups: 0

Topological Properties
Globularity: 0.176252	Sterimol/B1: 2.23235	Sterimol/B2: 3.70176	Sterimol/B3: 3.82922
Sterimol/B4: 8.31748	Sterimol/L: 14.259

Surface and Volume Properties
Accessible surface: 511.741	Positive charged surface: 296.969	Negative charged surface: 214.772	Volume: 268.25
Hydrophobic surface: 464.988	Hydrophilic surface: 46.753

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.