MMsINC Database Search


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MMsINC code: MMs02635427

Type: Neutral
Formula: C₁₆H₁₆O₃

SMILES:

O(C(=O)COc1ccc(cc1)C)c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9541 kcal/mol

Physical Properties
Molecular Weight: 256.301 g/mol	logS: -4.5236	SlogP: 3.28784	Reactive groups: 0

Topological Properties
Globularity: 0.0417883	Sterimol/B1: 3.16698	Sterimol/B2: 3.46491	Sterimol/B3: 3.6917
Sterimol/B4: 4.64969	Sterimol/L: 17.2479

Surface and Volume Properties
Accessible surface: 533.671	Positive charged surface: 312.614	Negative charged surface: 221.057	Volume: 257.5
Hydrophobic surface: 487.272	Hydrophilic surface: 46.399

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.