MMsINC Database Search


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MMsINC code: MMs02341194

Type: Ionized
Formula: C₁₀H₁₁O₃-

SMILES:

OC(C(=O)[O-])c1ccc(cc1)CC

InChI:

InChI=1/C10H12O3/c1-2-7-3-5-8(6-4-7)9(11)10(12)13/h3-6,9,11H,2H2,1H3,(H,12,13)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5418 kcal/mol

Physical Properties
Molecular Weight: 179.195 g/mol	logS: -2.40133	SlogP: 0.12777	Reactive groups: 0

Topological Properties
Globularity: 0.0986279	Sterimol/B1: 2.4728	Sterimol/B2: 3.56933	Sterimol/B3: 3.6629
Sterimol/B4: 3.70071	Sterimol/L: 12.0711

Surface and Volume Properties
Accessible surface: 376.121	Positive charged surface: 208.498	Negative charged surface: 167.623	Volume: 174.125
Hydrophobic surface: 234.051	Hydrophilic surface: 142.07

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:

MMs02341193
NCID-ZINC01715280