MMsINC Database Search


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MMsINC code: MMs02267152

Type: Ionized
Formula: C₁₀H₉O₃-

SMILES:

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

InChI:

InChI=1/C10H10O3/c1-6-4-3-5-8(7(2)11)9(6)10(12)13/h3-5H,1-2H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0656 kcal/mol

Physical Properties
Molecular Weight: 177.179 g/mol	logS: -2.40092	SlogP: 0.56112	Reactive groups: 0

Topological Properties
Globularity: 0.0992645	Sterimol/B1: 2.78529	Sterimol/B2: 3.39669	Sterimol/B3: 3.65916
Sterimol/B4: 5.81025	Sterimol/L: 10.3818

Surface and Volume Properties
Accessible surface: 357.175	Positive charged surface: 172.594	Negative charged surface: 184.581	Volume: 169.75
Hydrophobic surface: 256.108	Hydrophilic surface: 101.067

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02267151
NCID-ZINC01618276