MMsINC Database Search


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MMsINC code: MMs02369698

Type: Neutral
Formula: C₁₁H₁₂O₂

SMILES:

Oc1ccc(cc1)C(=O)C1CCC1

InChI:

InChI=1/C11H12O2/c12-10-6-4-9(5-7-10)11(13)8-2-1-3-8/h4-8,12H,1-3H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1175 kcal/mol

Physical Properties
Molecular Weight: 176.215 g/mol	logS: -2.15192	SlogP: 2.375	Reactive groups: 0

Topological Properties
Globularity: 0.0682527	Sterimol/B1: 2.51036	Sterimol/B2: 3.11589	Sterimol/B3: 3.43991
Sterimol/B4: 5.15124	Sterimol/L: 12.6198

Surface and Volume Properties
Accessible surface: 382.19	Positive charged surface: 116.987	Negative charged surface: 105.109	Volume: 176.25
Hydrophobic surface: 308.877	Hydrophilic surface: 73.313

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.