MMsINC Database Search


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MMsINC code: MMs02330245

Type: Neutral
Formula: C₁₁H₁₄O₂

SMILES:

O1c2c(cccc2)C(O)CC1CC

InChI:

InChI=1/C11H14O2/c1-2-8-7-10(12)9-5-3-4-6-11(9)13-8/h3-6,8,10,12H,2,7H2,1H3/t8-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6709 kcal/mol

Physical Properties
Molecular Weight: 178.231 g/mol	logS: -2.08587	SlogP: 2.3766	Reactive groups: 0

Topological Properties
Globularity: 0.0624228	Sterimol/B1: 2.56876	Sterimol/B2: 3.27849	Sterimol/B3: 3.27983
Sterimol/B4: 5.6213	Sterimol/L: 12.0415

Surface and Volume Properties
Accessible surface: 382.346	Positive charged surface: 251.92	Negative charged surface: 130.425	Volume: 183.25
Hydrophobic surface: 314.982	Hydrophilic surface: 67.364

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.