MMsINC Database Search


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MMsINC code: MMs03411080

Type: Neutral
Formula: C₉H₁₂O₄

SMILES:

O(C(CO)CO)c1ccc(O)cc1

InChI:

InChI=1/C9H12O4/c10-5-9(6-11)13-8-3-1-7(12)2-4-8/h1-4,9-12H,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.583 kcal/mol

Physical Properties
Molecular Weight: 184.191 g/mol	logS: -0.66823	SlogP: 0.1242	Reactive groups: 0

Topological Properties
Globularity: 0.109686	Sterimol/B1: 2.45688	Sterimol/B2: 2.48201	Sterimol/B3: 4.26569
Sterimol/B4: 4.92444	Sterimol/L: 12.1198

Surface and Volume Properties
Accessible surface: 388.035	Positive charged surface: 276.481	Negative charged surface: 111.554	Volume: 172.125
Hydrophobic surface: 244.35	Hydrophilic surface: 143.685

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.