MMsINC Database Search


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MMsINC code: MMs02691865

Type: Neutral
Formula: C₁₆H₁₆O₃

SMILES:

O(C(=O)COc1ccccc1)c1ccc(cc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4063 kcal/mol

Physical Properties
Molecular Weight: 256.301 g/mol	logS: -4.5649	SlogP: 3.23337	Reactive groups: 0

Topological Properties
Globularity: 0.0316352	Sterimol/B1: 2.64492	Sterimol/B2: 3.28574	Sterimol/B3: 3.83287
Sterimol/B4: 3.88326	Sterimol/L: 18.6172

Surface and Volume Properties
Accessible surface: 527.73	Positive charged surface: 311.024	Negative charged surface: 216.706	Volume: 258.5
Hydrophobic surface: 459.711	Hydrophilic surface: 68.019

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.