MMsINC Database Search


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MMsINC code: MMs00013543

Type: Neutral
Formula: C₈H₁₀O₃

SMILES:

o1cccc1C(OC(=O)C)C

InChI:

InChI=1/C8H10O3/c1-6(11-7(2)9)8-4-3-5-10-8/h3-6H,1-2H3/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.2422 kcal/mol

Physical Properties
Molecular Weight: 154.165 g/mol	logS: -1.85275	SlogP: 1.9992	Reactive groups: 0

Topological Properties
Globularity: 0.128229	Sterimol/B1: 2.19128	Sterimol/B2: 2.51736	Sterimol/B3: 4.03646
Sterimol/B4: 5.25635	Sterimol/L: 11.5779

Surface and Volume Properties
Accessible surface: 361.301	Positive charged surface: 197.445	Negative charged surface: 163.856	Volume: 152
Hydrophobic surface: 289.716	Hydrophilic surface: 71.585

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.