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ACROSORGANICS-ZINC00160547

MMsINC code: MMs00005935

Type: Ionized
Formula: C₉H₉O₂-

SMILES:

O=C([O-])c1cccc(C)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3524 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 149.169 g/mol	logS: -2.56257	SlogP: 0.66694	Reactive groups: 0

Topological Properties
Globularity: 0.0560572	Sterimol/B1: 2.46101	Sterimol/B2: 2.55883	Sterimol/B3: 3.7023
Sterimol/B4: 5.14899	Sterimol/L: 10.1579

Surface and Volume Properties
Accessible surface: 330.948	Positive charged surface: 166.735	Negative charged surface: 164.214	Volume: 151.625
Hydrophobic surface: 251.182	Hydrophilic surface: 79.766

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

search links for this molecule:

Parent related molecule:

MMs00005934
ACROSORGANICS-ZINC00160547