MMsINC Database Search


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MMsINC code: MMs00003133

Type: Neutral
Formula: C₉H₁₂O₄

SMILES:

O(C)c1cc(ccc1O)C(O)CO

InChI:

InChI=1/C9H12O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,10-12H,5H2,1H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.384 kcal/mol

Physical Properties
Molecular Weight: 184.191 g/mol	logS: -0.64179	SlogP: 0.522	Reactive groups: 0

Topological Properties
Globularity: 0.0981238	Sterimol/B1: 1.97965	Sterimol/B2: 2.93134	Sterimol/B3: 3.14755
Sterimol/B4: 6.89909	Sterimol/L: 10.857

Surface and Volume Properties
Accessible surface: 386.965	Positive charged surface: 277.158	Negative charged surface: 109.807	Volume: 172.75
Hydrophobic surface: 233.757	Hydrophilic surface: 153.208

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.