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ACROSORGANICS-ZINC00404343

MMsINC code: MMs00007706

Type: Ionized
Formula: C₇H₉O₂-

SMILES:

O=C([O-])CC1CCC=C1

InChI:

InChI=1/C7H10O2/c8-7(9)5-6-3-1-2-4-6/h1,3,6H,2,4-5H2,(H,8,9)/p-1/t6-/m1/s1

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.9056 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 125.147 g/mol	logS: -0.85048	SlogP: 0.0926	Reactive groups: 0

Topological Properties
Globularity: 0.140451	Sterimol/B1: 2.88433	Sterimol/B2: 2.9671	Sterimol/B3: 3.12856
Sterimol/B4: 3.81094	Sterimol/L: 9.93314

Surface and Volume Properties
Accessible surface: 302.797	Positive charged surface: 183.111	Negative charged surface: 119.686	Volume: 124.375
Hydrophobic surface: 179.51	Hydrophilic surface: 123.287

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00007705
ACROSORGANICS-ZINC00404343