MMsINC Database Search


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MMsINC code: MMs03546532

Type: Neutral
Formula: C₁₀H₁₂O₄

SMILES:

OC1C(O)C(O)c2c(cccc2)C1O

InChI:

InChI=1/C10H12O4/c11-7-5-3-1-2-4-6(5)8(12)10(14)9(7)13/h1-4,7-14H/t7-,8+,9+,10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9162 kcal/mol

Physical Properties
Molecular Weight: 196.202 g/mol	logS: -0.67068	SlogP: -0.3202	Reactive groups: 0

Topological Properties
Globularity: 0.173706	Sterimol/B1: 3.38548	Sterimol/B2: 3.45531	Sterimol/B3: 3.49354
Sterimol/B4: 4.97126	Sterimol/L: 10.5401

Surface and Volume Properties
Accessible surface: 367.62	Positive charged surface: 230.855	Negative charged surface: 136.765	Volume: 175.125
Hydrophobic surface: 201.226	Hydrophilic surface: 166.394

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

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.