MMsINC Database Search


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MMsINC code: MMs02377339

Type: Neutral
Formula: C₁₆H₁₆O₃

SMILES:

O(C)c1ccccc1C(OCCc1ccccc1)=O

InChI:

InChI=1/C16H16O3/c1-18-15-10-6-5-9-14(15)16(17)19-12-11-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0237 kcal/mol

Physical Properties
Molecular Weight: 256.301 g/mol	logS: -3.64636	SlogP: 3.09467	Reactive groups: 0

Topological Properties
Globularity: 0.0466196	Sterimol/B1: 2.53979	Sterimol/B2: 3.61671	Sterimol/B3: 3.61879
Sterimol/B4: 7.45742	Sterimol/L: 16.1699

Surface and Volume Properties
Accessible surface: 523.976	Positive charged surface: 338.409	Negative charged surface: 185.567	Volume: 261.125
Hydrophobic surface: 488.646	Hydrophilic surface: 35.33

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.