MMsINC Database Search


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MMsINC code: MMs02668505

Type: Neutral
Formula: C₁₆H₁₆O₃

SMILES:

O(C(=O)c1ccc(OCC)cc1)c1ccc(cc1)C

InChI:

InChI=1/C16H16O3/c1-3-18-14-10-6-13(7-11-14)16(17)19-15-8-4-12(2)5-9-15/h4-11H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2143 kcal/mol

Physical Properties
Molecular Weight: 256.301 g/mol	logS: -4.35045	SlogP: 3.61292	Reactive groups: 0

Topological Properties
Globularity: 0.0314525	Sterimol/B1: 2.63855	Sterimol/B2: 3.25061	Sterimol/B3: 3.31357
Sterimol/B4: 4.61853	Sterimol/L: 17.9918

Surface and Volume Properties
Accessible surface: 521.988	Positive charged surface: 318.673	Negative charged surface: 203.315	Volume: 260.5
Hydrophobic surface: 461.979	Hydrophilic surface: 60.009

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.