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NCID-ZINC01600326

MMsINC code: MMs02253497

Type: Ionized
Formula: C₉H₉O₃-

SMILES:

Oc1c(cccc1C(=O)[O-])CC

InChI:

InChI=1/C9H10O3/c1-2-6-4-3-5-7(8(6)10)9(11)12/h3-5,10H,2H2,1H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.47778 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 165.168 g/mol	logS: -1.92847	SlogP: 0.31807	Reactive groups: 0

Topological Properties
Globularity: 0.079778	Sterimol/B1: 2.17498	Sterimol/B2: 3.46832	Sterimol/B3: 3.74777
Sterimol/B4: 5.14309	Sterimol/L: 11.0997

Surface and Volume Properties
Accessible surface: 344.921	Positive charged surface: 183.625	Negative charged surface: 161.296	Volume: 154.75
Hydrophobic surface: 217.998	Hydrophilic surface: 126.923

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

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Parent related molecule:

MMs02253496
NCID-ZINC01600326