MMsINC Database Search


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MMsINC code: MMs03089488

Type: Neutral
Formula: C₁₀H₁₀O₃

SMILES:

OC1CC(=O)c2c(C1)cccc2O

InChI:

InChI=1/C10H10O3/c11-7-4-6-2-1-3-8(12)10(6)9(13)5-7/h1-3,7,11-12H,4-5H2/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9641 kcal/mol

Physical Properties
Molecular Weight: 178.187 g/mol	logS: -1.19109	SlogP: 0.88197	Reactive groups: 0

Topological Properties
Globularity: 0.0585903	Sterimol/B1: 2.86695	Sterimol/B2: 2.93877	Sterimol/B3: 2.97969
Sterimol/B4: 5.71147	Sterimol/L: 10.8875

Surface and Volume Properties
Accessible surface: 353.582	Positive charged surface: 221.297	Negative charged surface: 132.284	Volume: 164.125
Hydrophobic surface: 227.255	Hydrophilic surface: 126.327

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.