MMsINC Database Search


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MMsINC code: MMs02178469

Type: Neutral
Formula: C₁₀H₁₄O₄

SMILES:

OC(CO)c1cc(ccc1)C(O)CO

InChI:

InChI=1/C10H14O4/c11-5-9(13)7-2-1-3-8(4-7)10(14)6-12/h1-4,9-14H,5-6H2/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5766 kcal/mol

Physical Properties
Molecular Weight: 198.218 g/mol	logS: -0.52184	SlogP: -0.071	Reactive groups: 0

Topological Properties
Globularity: 0.0962379	Sterimol/B1: 2.56441	Sterimol/B2: 3.43406	Sterimol/B3: 3.43671
Sterimol/B4: 5.56531	Sterimol/L: 12.633

Surface and Volume Properties
Accessible surface: 404.958	Positive charged surface: 267.278	Negative charged surface: 137.68	Volume: 189.875
Hydrophobic surface: 217.711	Hydrophilic surface: 187.247

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.