MMsINC Database Search


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MMsINC code: MMs02225510

Type: Neutral
Formula: C₇H₁₂O₂

SMILES:

OC1C2CC(O)C(C1)C2

InChI:

InChI=1/C7H12O2/c8-6-2-4-1-5(6)3-7(4)9/h4-9H,1-3H2/t4-,5-,6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4442 kcal/mol

Physical Properties
Molecular Weight: 128.171 g/mol	logS: -0.24111	SlogP: 0.1381	Reactive groups: 0

Topological Properties
Globularity: 0.505572	Sterimol/B1: 2.27389	Sterimol/B2: 2.85756	Sterimol/B3: 4.24566
Sterimol/B4: 4.76216	Sterimol/L: 8.40039

Surface and Volume Properties
Accessible surface: 297.227	Positive charged surface: 232.13	Negative charged surface: 65.0974	Volume: 128.75
Hydrophobic surface: 203.468	Hydrophilic surface: 93.759

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.