MMsINC Database Search


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MMsINC code: MMs02221767

Type: Neutral
Formula: C₁₁H₁₂O₃

SMILES:

O1CCC(C(O)c2ccccc2)C1=O

InChI:

InChI=1/C11H12O3/c12-10(8-4-2-1-3-5-8)9-6-7-14-11(9)13/h1-5,9-10,12H,6-7H2/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4235 kcal/mol

Physical Properties
Molecular Weight: 192.214 g/mol	logS: -1.67116	SlogP: 1.3786	Reactive groups: 0

Topological Properties
Globularity: 0.102409	Sterimol/B1: 2.64409	Sterimol/B2: 3.52179	Sterimol/B3: 4.053
Sterimol/B4: 4.12645	Sterimol/L: 12.0459

Surface and Volume Properties
Accessible surface: 376.485	Positive charged surface: 232.455	Negative charged surface: 144.03	Volume: 183.375
Hydrophobic surface: 298.359	Hydrophilic surface: 78.126

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.