MMsINC Database Search


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MMsINC code: MMs02255198

Type: Neutral
Formula: C₁₀H₁₂O₃

SMILES:

O(C(=O)c1ccccc1)CC(O)C

InChI:

InChI=1/C10H12O3/c1-8(11)7-13-10(12)9-5-3-2-4-6-9/h2-6,8,11H,7H2,1H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6554 kcal/mol

Physical Properties
Molecular Weight: 180.203 g/mol	logS: -1.89128	SlogP: 1.2242	Reactive groups: 0

Topological Properties
Globularity: 0.0333411	Sterimol/B1: 2.37103	Sterimol/B2: 3.40168	Sterimol/B3: 3.77179
Sterimol/B4: 4.04259	Sterimol/L: 13.5141

Surface and Volume Properties
Accessible surface: 400.761	Positive charged surface: 246.74	Negative charged surface: 154.021	Volume: 179.625
Hydrophobic surface: 294.828	Hydrophilic surface: 105.933

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.