MMsINC Database Search


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MMsINC code: MMs02245825

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4489 kcal/mol

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

Topological Properties
Globularity: 0.205917	Sterimol/B1: 3.00677	Sterimol/B2: 3.13031	Sterimol/B3: 3.45023
Sterimol/B4: 4.56831	Sterimol/L: 10.2379

Surface and Volume Properties
Accessible surface: 358.849	Positive charged surface: 244.692	Negative charged surface: 114.156	Volume: 178.375
Hydrophobic surface: 253.703	Hydrophilic surface: 105.146

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.