MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00008295

Type: Ionized
Formula: C₉H₉O₃-

SMILES:

Oc1ccc(cc1)C(C(=O)[O-])C

InChI:

InChI=1/C9H10O3/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6,10H,1H3,(H,11,12)/p-1/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9502 kcal/mol

Physical Properties
Molecular Weight: 165.168 g/mol	logS: -1.51602	SlogP: 0.2456	Reactive groups: 0

Topological Properties
Globularity: 0.163323	Sterimol/B1: 2.36165	Sterimol/B2: 3.48945	Sterimol/B3: 3.99586
Sterimol/B4: 5.39174	Sterimol/L: 10.6636

Surface and Volume Properties
Accessible surface: 350.872	Positive charged surface: 182.861	Negative charged surface: 168.011	Volume: 155.625
Hydrophobic surface: 205.635	Hydrophilic surface: 145.237

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00008294
ACROSORGANICS-ZINC00901642