MMsINC Database Search


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MMsINC code: MMs03379195

Type: Neutral
Formula: C₁₀H₁₆O₂

SMILES:

OC1C2CCC(C)(C1=O)C2(C)C

InChI:

InChI=1/C10H16O2/c1-9(2)6-4-5-10(9,3)8(12)7(6)11/h6-7,11H,4-5H2,1-3H3/t6-,7+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2583 kcal/mol

Physical Properties
Molecular Weight: 168.236 g/mol	logS: -1.68736	SlogP: 1.3725	Reactive groups: 0

Topological Properties
Globularity: 0.694939	Sterimol/B1: 2.32251	Sterimol/B2: 3.85332	Sterimol/B3: 4.32194
Sterimol/B4: 5.69982	Sterimol/L: 8.99732

Surface and Volume Properties
Accessible surface: 344.146	Positive charged surface: 231.855	Negative charged surface: 112.292	Volume: 175.875
Hydrophobic surface: 219.291	Hydrophilic surface: 124.855

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.