MMsINC Database Search


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MMsINC code: MMs00045302

Type: Neutral
Formula: C₁₅H₁₆O₂

SMILES:

O(C)c1ccc(cc1)C(O)(C)c1ccccc1

InChI:

InChI=1/C15H16O2/c1-15(16,12-6-4-3-5-7-12)13-8-10-14(17-2)11-9-13/h3-11,16H,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4859 kcal/mol

Physical Properties
Molecular Weight: 228.291 g/mol	logS: -3.30139	SlogP: 3.2625	Reactive groups: 0

Topological Properties
Globularity: 0.211441	Sterimol/B1: 2.27687	Sterimol/B2: 3.10814	Sterimol/B3: 4.67692
Sterimol/B4: 6.38972	Sterimol/L: 13.5899

Surface and Volume Properties
Accessible surface: 453.953	Positive charged surface: 281.136	Negative charged surface: 172.816	Volume: 233.5
Hydrophobic surface: 401.151	Hydrophilic surface: 52.802

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