MMsINC Database Search


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MMsINC code: MMs03147417

Type: Neutral
Formula: C₁₅H₁₆O₃

SMILES:

Oc1ccc(cc1)C(CO)(C)c1ccc(O)cc1

InChI:

InChI=1/C15H16O3/c1-15(10-16,11-2-6-13(17)7-3-11)12-4-8-14(18)9-5-12/h2-9,16-18H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3865 kcal/mol

Physical Properties
Molecular Weight: 244.29 g/mol	logS: -2.3377	SlogP: 2.3961	Reactive groups: 0

Topological Properties
Globularity: 0.265841	Sterimol/B1: 2.26613	Sterimol/B2: 2.49638	Sterimol/B3: 5.77378
Sterimol/B4: 6.02915	Sterimol/L: 12.6975

Surface and Volume Properties
Accessible surface: 455.41	Positive charged surface: 299.504	Negative charged surface: 155.906	Volume: 242
Hydrophobic surface: 304.104	Hydrophilic surface: 151.306

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.