MMsINC Database Search


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MMsINC code: MMs03268081

Type: Neutral
Formula: C₁₆H₁₆O₃

SMILES:

O(CCC)c1cc(O)c(cc1)C(=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0894 kcal/mol

Physical Properties
Molecular Weight: 256.301 g/mol	logS: -3.6751	SlogP: 3.412	Reactive groups: 0

Topological Properties
Globularity: 0.0721414	Sterimol/B1: 3.29648	Sterimol/B2: 3.34441	Sterimol/B3: 4.21656
Sterimol/B4: 4.94815	Sterimol/L: 16.9198

Surface and Volume Properties
Accessible surface: 511.129	Positive charged surface: 311.934	Negative charged surface: 199.195	Volume: 256.75
Hydrophobic surface: 408.544	Hydrophilic surface: 102.585

Pharmacophoric Properties
Hydrogen bond donors: 1	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.