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ACROSORGANICS-ZINC00156581

MMsINC code: MMs00005460

Type: Ionized
Formula: C₉H₉O₃-

SMILES:

Oc1c(cc(cc1C)C(=O)[O-])C

InChI:

InChI=1/C9H10O3/c1-5-3-7(9(11)12)4-6(2)8(5)10/h3-4,10H,1-2H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5767 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 165.168 g/mol	logS: -1.57372	SlogP: 0.37254	Reactive groups: 0

Topological Properties
Globularity: 0.0384878	Sterimol/B1: 2.05023	Sterimol/B2: 2.37885	Sterimol/B3: 2.38008
Sterimol/B4: 7.96257	Sterimol/L: 9.59587

Surface and Volume Properties
Accessible surface: 345.915	Positive charged surface: 179.721	Negative charged surface: 166.194	Volume: 157.375
Hydrophobic surface: 224.293	Hydrophilic surface: 121.622

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00005459
ACROSORGANICS-ZINC00156581