MMsINC Database Search


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MMsINC code: MMs02245823

Type: Neutral
Formula: C₁₀H₁₆O₂

SMILES:

OC1CCC(=O)C1(CC(C)=C)C

InChI:

InChI=1/C10H16O2/c1-7(2)6-10(3)8(11)4-5-9(10)12/h8,11H,1,4-6H2,2-3H3/t8-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1306 kcal/mol

Physical Properties
Molecular Weight: 168.236 g/mol	logS: -1.24558	SlogP: 1.6827	Reactive groups: 0

Topological Properties
Globularity: 0.256363	Sterimol/B1: 3.1609	Sterimol/B2: 3.25206	Sterimol/B3: 3.73589
Sterimol/B4: 4.51662	Sterimol/L: 10.3151

Surface and Volume Properties
Accessible surface: 359.019	Positive charged surface: 242.71	Negative charged surface: 116.309	Volume: 179
Hydrophobic surface: 254.528	Hydrophilic surface: 104.491

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.