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ACROSORGANICS-ZINC00159788

MMsINC code: MMs00005897

Type: Ionized
Formula: C₁₀H₁₁O₂-

SMILES:

O=C([O-])c1c(cc(cc1C)C)C

InChI:

InChI=1/C10H12O2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0061 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 163.196 g/mol	logS: -3.03649	SlogP: 0.97536	Reactive groups: 0

Topological Properties
Globularity: 0.0653775	Sterimol/B1: 2.77669	Sterimol/B2: 2.78771	Sterimol/B3: 4.8441
Sterimol/B4: 4.84744	Sterimol/L: 10.1925

Surface and Volume Properties
Accessible surface: 360.872	Positive charged surface: 189.796	Negative charged surface: 171.076	Volume: 167.5
Hydrophobic surface: 290.107	Hydrophilic surface: 70.765

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

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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Parent related molecule:

MMs00005896
ACROSORGANICS-ZINC00159788