MMsINC Database Search


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MMsINC code: MMs02343421

Type: Neutral
Formula: C₁₆H₁₆O₃

SMILES:

O(C)c1cc(cc(C)c1C(Oc1ccccc1)=O)C

InChI:

InChI=1/C16H16O3/c1-11-9-12(2)15(14(10-11)18-3)16(17)19-13-7-5-4-6-8-13/h4-10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1769 kcal/mol

Physical Properties
Molecular Weight: 256.301 g/mol	logS: -4.49716	SlogP: 3.53124	Reactive groups: 0

Topological Properties
Globularity: 0.0254619	Sterimol/B1: 2.54523	Sterimol/B2: 3.50975	Sterimol/B3: 4.31737
Sterimol/B4: 6.38581	Sterimol/L: 15.0996

Surface and Volume Properties
Accessible surface: 508.194	Positive charged surface: 312.988	Negative charged surface: 195.206	Volume: 257.375
Hydrophobic surface: 474.909	Hydrophilic surface: 33.285

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.