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MMsINC code: MMs01727979

Type: Neutral
Formula: C₉H₁₂O₂

SMILES:

OC(=O)C1(C2CC(C1)C=C2)C

InChI:

InChI=1/C9H12O2/c1-9(8(10)11)5-6-2-3-7(9)4-6/h2-3,6-7H,4-5H2,1H3,(H,10,11)/t6-,7+,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6972 kcal/mol

Physical Properties
Molecular Weight: 152.193 g/mol	logS: -0.89153	SlogP: 1.6733	Reactive groups: 0

Topological Properties
Globularity: 0.430385	Sterimol/B1: 2.34428	Sterimol/B2: 3.36681	Sterimol/B3: 3.63234
Sterimol/B4: 5.07644	Sterimol/L: 8.46913

Surface and Volume Properties
Accessible surface: 324.305	Positive charged surface: 224.067	Negative charged surface: 100.238	Volume: 152.5
Hydrophobic surface: 204.743	Hydrophilic surface: 119.562

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01727980
FRINTON-ZINC02149880