MMsINC Database Search


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MMsINC code: MMs02345492

Type: Ionized
Formula: C₁₀H₁₁O₃-

SMILES:

O(CC)c1cc(cc(c1)C)C(=O)[O-]

InChI:

InChI=1/C10H12O3/c1-3-13-9-5-7(2)4-8(6-9)10(11)12/h4-6H,3H2,1-2H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5506 kcal/mol

Physical Properties
Molecular Weight: 179.195 g/mol	logS: -2.46624	SlogP: 0.75722	Reactive groups: 0

Topological Properties
Globularity: 0.0269073	Sterimol/B1: 2.38782	Sterimol/B2: 2.525	Sterimol/B3: 3.72375
Sterimol/B4: 6.19143	Sterimol/L: 11.806

Surface and Volume Properties
Accessible surface: 393.352	Positive charged surface: 225.472	Negative charged surface: 167.88	Volume: 176.25
Hydrophobic surface: 274.923	Hydrophilic surface: 118.429

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:

MMs02345491
NCID-ZINC01720479