MMsINC Database Search


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MMsINC code: MMs02380553

Type: Neutral
Formula: C₁₁H₁₂O₂

SMILES:

Oc1c2c(CCCCC2=O)ccc1

InChI:

InChI=1/C11H12O2/c12-9-6-2-1-4-8-5-3-7-10(13)11(8)9/h3,5,7,13H,1-2,4,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5083 kcal/mol

Physical Properties
Molecular Weight: 176.215 g/mol	logS: -2.42407	SlogP: 2.30127	Reactive groups: 0

Topological Properties
Globularity: 0.123169	Sterimol/B1: 2.68695	Sterimol/B2: 3.11191	Sterimol/B3: 3.66052
Sterimol/B4: 5.32057	Sterimol/L: 10.2938

Surface and Volume Properties
Accessible surface: 362.496	Positive charged surface: 224.736	Negative charged surface: 137.76	Volume: 174.125
Hydrophobic surface: 284.67	Hydrophilic surface: 77.826

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.