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PUBCHEM-ZINC00401417

MMsINC code: MMs02675792

Type: Tautomer
Formula: C₈H₁₂O₂

SMILES:

OC1=CC(=O)C(CC1C)C

InChI:

InChI=1/C8H12O2/c1-5-3-6(2)8(10)4-7(5)9/h4-6,9H,3H2,1-2H3/t5-,6+/m0/s1

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.8611 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 140.182 g/mol	logS: -0.61978	SlogP: 1.6733	Reactive groups: 1

Topological Properties
Globularity: 0.116365	Sterimol/B1: 2.53781	Sterimol/B2: 2.61513	Sterimol/B3: 3.17116
Sterimol/B4: 5.64991	Sterimol/L: 9.64033

Surface and Volume Properties
Accessible surface: 323.704	Positive charged surface: 212.744	Negative charged surface: 110.96	Volume: 144.125
Hydrophobic surface: 205.962	Hydrophilic surface: 117.742

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs02675790
PUBCHEM-ZINC00401417