MMsINC Database Search


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MMsINC code: MMs00018334

Type: Neutral
Formula: C₁₁H₁₂O₂

SMILES:

O(C)c1cc2c(CCCC2=O)cc1

InChI:

InChI=1/C11H12O2/c1-13-9-6-5-8-3-2-4-11(12)10(8)7-9/h5-7H,2-4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2731 kcal/mol

Physical Properties
Molecular Weight: 176.215 g/mol	logS: -2.32118	SlogP: 2.21417	Reactive groups: 0

Topological Properties
Globularity: 0.0403875	Sterimol/B1: 2.88888	Sterimol/B2: 2.96477	Sterimol/B3: 4.22806
Sterimol/B4: 4.2806	Sterimol/L: 12.1718

Surface and Volume Properties
Accessible surface: 373.069	Positive charged surface: 260.018	Negative charged surface: 113.051	Volume: 177.375
Hydrophobic surface: 322.77	Hydrophilic surface: 50.299

Pharmacophoric Properties
Hydrogen bond donors: 0	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.