MMsINC Database Search


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MMsINC code: MMs03091053

Type: Neutral
Formula: C₁₀H₁₀O₄

SMILES:

OC1CC(O)c2c(C1=O)c(O)ccc2

InChI:

InChI=1/C10H10O4/c11-6-3-1-2-5-7(12)4-8(13)10(14)9(5)6/h1-3,7-8,11-13H,4H2/t7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2991 kcal/mol

Physical Properties
Molecular Weight: 194.186 g/mol	logS: -1.24693	SlogP: 0.4684	Reactive groups: 0

Topological Properties
Globularity: 0.0675991	Sterimol/B1: 2.7754	Sterimol/B2: 3.08153	Sterimol/B3: 3.99129
Sterimol/B4: 5.16652	Sterimol/L: 10.3722

Surface and Volume Properties
Accessible surface: 361.488	Positive charged surface: 222.434	Negative charged surface: 139.054	Volume: 169.5
Hydrophobic surface: 199.554	Hydrophilic surface: 161.934

Pharmacophoric Properties
Hydrogen bond donors: 3	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.