MMsINC Database Search


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MMsINC code: MMs00452831

Type: Neutral
Formula: C₁₀H₁₂O₃

SMILES:

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

InChI:

InChI=1/C10H12O3/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6369 kcal/mol

Physical Properties
Molecular Weight: 180.203 g/mol	logS: -1.62554	SlogP: 0.76297	Reactive groups: 0

Topological Properties
Globularity: 0.0486774	Sterimol/B1: 2.66661	Sterimol/B2: 3.0976	Sterimol/B3: 3.2797
Sterimol/B4: 4.3173	Sterimol/L: 12.9838

Surface and Volume Properties
Accessible surface: 392.116	Positive charged surface: 254.523	Negative charged surface: 137.593	Volume: 177.5
Hydrophobic surface: 317.602	Hydrophilic surface: 74.514

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.