MMsINC Database Search


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MMsINC code: MMs00006553

Type: Neutral
Formula: C₁₆H₁₆O₃

SMILES:

O(C(OC)(C(=O)c1ccccc1)c1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.86 kcal/mol

Physical Properties
Molecular Weight: 256.301 g/mol	logS: -3.79893	SlogP: 3.3266	Reactive groups: 0

Topological Properties
Globularity: 0.326057	Sterimol/B1: 2.33214	Sterimol/B2: 3.66426	Sterimol/B3: 4.87429
Sterimol/B4: 8.17541	Sterimol/L: 11.8221

Surface and Volume Properties
Accessible surface: 472.205	Positive charged surface: 302.717	Negative charged surface: 169.488	Volume: 256.625
Hydrophobic surface: 446.801	Hydrophilic surface: 25.404

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.