MMsINC Database Search


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MMsINC code: MMs00611965

Type: Neutral
Formula: C₁₆H₁₆O₃

SMILES:

Oc1cc(O)c(cc1C(=O)Cc1ccccc1)CC

InChI:

InChI=1/C16H16O3/c1-2-12-9-13(16(19)10-14(12)17)15(18)8-11-6-4-3-5-7-11/h3-7,9-10,17,19H,2,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0103 kcal/mol

Physical Properties
Molecular Weight: 256.301 g/mol	logS: -3.47095	SlogP: 3.08554	Reactive groups: 0

Topological Properties
Globularity: 0.0717048	Sterimol/B1: 2.34405	Sterimol/B2: 3.17745	Sterimol/B3: 4.13572
Sterimol/B4: 6.92796	Sterimol/L: 14.7843

Surface and Volume Properties
Accessible surface: 494.728	Positive charged surface: 305.5	Negative charged surface: 189.228	Volume: 255.75
Hydrophobic surface: 370.322	Hydrophilic surface: 124.406

Pharmacophoric Properties
Hydrogen bond donors: 2	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.