MMsINC Database Search


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MMsINC code: MMs02248983

Type: Neutral
Formula: C₁₂H₁₆O₃

SMILES:

O(Cc1ccccc1)C(C(=O)COC)C

InChI:

InChI=1/C12H16O3/c1-10(12(13)9-14-2)15-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4158 kcal/mol

Physical Properties
Molecular Weight: 208.257 g/mol	logS: -2.30228	SlogP: 2.0736	Reactive groups: 1

Topological Properties
Globularity: 0.0486312	Sterimol/B1: 2.09661	Sterimol/B2: 3.05221	Sterimol/B3: 3.34678
Sterimol/B4: 6.38132	Sterimol/L: 15.1411

Surface and Volume Properties
Accessible surface: 467.18	Positive charged surface: 314.542	Negative charged surface: 152.637	Volume: 216.25
Hydrophobic surface: 392.832	Hydrophilic surface: 74.348

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.