MMsINC Database Search


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MMsINC code: MMs03147416

Type: Neutral
Formula: C₁₅H₁₆O₃

SMILES:

Oc1ccc(cc1)C(O)(Cc1ccc(O)cc1)C

InChI:

InChI=1/C15H16O3/c1-15(18,12-4-8-14(17)9-5-12)10-11-2-6-13(16)7-3-11/h2-9,16-18H,10H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5511 kcal/mol

Physical Properties
Molecular Weight: 244.29 g/mol	logS: -2.58858	SlogP: 2.85947	Reactive groups: 0

Topological Properties
Globularity: 0.087268	Sterimol/B1: 2.33583	Sterimol/B2: 3.03359	Sterimol/B3: 4.07117
Sterimol/B4: 4.81696	Sterimol/L: 15.4816

Surface and Volume Properties
Accessible surface: 464.062	Positive charged surface: 277.135	Negative charged surface: 186.926	Volume: 241.875
Hydrophobic surface: 316.927	Hydrophilic surface: 147.135

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