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ACROSORGANICS-ZINC00132913

MMsINC code: MMs00004394

Type: Ionized
Formula: C₉H₉O₂-

SMILES:

O=C([O-])c1ccc(cc1)CC

InChI:

InChI=1/C9H10O2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8262 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 149.169 g/mol	logS: -2.60387	SlogP: 0.61247	Reactive groups: 0

Topological Properties
Globularity: 0.0692202	Sterimol/B1: 2.08296	Sterimol/B2: 3.39937	Sterimol/B3: 3.63979
Sterimol/B4: 3.64207	Sterimol/L: 11.4889

Surface and Volume Properties
Accessible surface: 337.36	Positive charged surface: 177.527	Negative charged surface: 159.833	Volume: 150.25
Hydrophobic surface: 227.051	Hydrophilic surface: 110.309

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:

MMs00004393
ACROSORGANICS-ZINC00132913