MMsINC Database Search


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MMsINC code: MMs00043388

Type: Neutral
Formula: C₁₆H₁₄O₃

SMILES:

O1CCCOc2c1cc(cc2)C(=O)c1ccccc1

InChI:

InChI=1/C16H14O3/c17-16(12-5-2-1-3-6-12)13-7-8-14-15(11-13)19-10-4-9-18-14/h1-3,5-8,11H,4,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1915 kcal/mol

Physical Properties
Molecular Weight: 254.285 g/mol	logS: -3.90906	SlogP: 3.0789	Reactive groups: 0

Topological Properties
Globularity: 0.0560514	Sterimol/B1: 2.93955	Sterimol/B2: 2.99585	Sterimol/B3: 3.10116
Sterimol/B4: 6.48928	Sterimol/L: 14.0478

Surface and Volume Properties
Accessible surface: 469.167	Positive charged surface: 294.121	Negative charged surface: 175.046	Volume: 246.25
Hydrophobic surface: 412.778	Hydrophilic surface: 56.389

Pharmacophoric Properties
Hydrogen bond donors: 0	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.