MMsINC Database Search


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MMsINC code: MMs02230457

Type: Neutral
Formula: C₁₁H₁₆O₂

SMILES:

OC1CCCC2=CC(=O)CCC12C

InChI:

InChI=1/C11H16O2/c1-11-6-5-9(12)7-8(11)3-2-4-10(11)13/h7,10,13H,2-6H2,1H3/t10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5626 kcal/mol

Physical Properties
Molecular Weight: 180.247 g/mol	logS: -1.17329	SlogP: 1.8268	Reactive groups: 1

Topological Properties
Globularity: 0.34147	Sterimol/B1: 2.03987	Sterimol/B2: 2.66693	Sterimol/B3: 5.3743
Sterimol/B4: 5.43266	Sterimol/L: 9.90018

Surface and Volume Properties
Accessible surface: 357.238	Positive charged surface: 245.53	Negative charged surface: 111.708	Volume: 184
Hydrophobic surface: 258.141	Hydrophilic surface: 99.097

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.