MMsINC Database Search


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MMsINC code: MMs02223922

Type: Neutral
Formula: C₁₁H₁₄O₂

SMILES:

OC1C2CC=CCC2(C=CC1=O)C

InChI:

InChI=1/C11H14O2/c1-11-6-3-2-4-8(11)10(13)9(12)5-7-11/h2-3,5,7-8,10,13H,4,6H2,1H3/t8-,10-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6235 kcal/mol

Physical Properties
Molecular Weight: 178.231 g/mol	logS: -1.45399	SlogP: 1.4587	Reactive groups: 1

Topological Properties
Globularity: 0.413782	Sterimol/B1: 2.34237	Sterimol/B2: 3.12764	Sterimol/B3: 4.52383
Sterimol/B4: 5.89086	Sterimol/L: 9.69997

Surface and Volume Properties
Accessible surface: 350.46	Positive charged surface: 235.68	Negative charged surface: 114.781	Volume: 177.25
Hydrophobic surface: 227.455	Hydrophilic surface: 123.005

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.