MMsINC Database Search


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MMsINC code: MMs03378978

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2229 kcal/mol

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

Topological Properties
Globularity: 0.751167	Sterimol/B1: 2.21037	Sterimol/B2: 3.0225	Sterimol/B3: 5.12374
Sterimol/B4: 5.95469	Sterimol/L: 8.64648

Surface and Volume Properties
Accessible surface: 339.891	Positive charged surface: 228.807	Negative charged surface: 111.084	Volume: 176.25
Hydrophobic surface: 216.159	Hydrophilic surface: 123.732

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.