MMsINC Database Search


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MMsINC code: MMs00465674

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6718 kcal/mol

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

Topological Properties
Globularity: 0.0487664	Sterimol/B1: 2.66278	Sterimol/B2: 3.10247	Sterimol/B3: 3.28057
Sterimol/B4: 4.31612	Sterimol/L: 12.984

Surface and Volume Properties
Accessible surface: 393.483	Positive charged surface: 256.284	Negative charged surface: 137.199	Volume: 177.25
Hydrophobic surface: 318.475	Hydrophilic surface: 75.008

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.