MMsINC Database Search


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MMsINC code: MMs01727950

Type: Ionized
Formula: C₁₀H₉O₃-

SMILES:

O=C(CC)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C10H10O3/c1-2-9(11)7-5-3-4-6-8(7)10(12)13/h3-6H,2H2,1H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6837 kcal/mol

Physical Properties
Molecular Weight: 177.179 g/mol	logS: -2.12877	SlogP: 0.6428	Reactive groups: 0

Topological Properties
Globularity: 0.0681247	Sterimol/B1: 2.82418	Sterimol/B2: 3.16607	Sterimol/B3: 3.87453
Sterimol/B4: 5.11943	Sterimol/L: 11.2427

Surface and Volume Properties
Accessible surface: 361.119	Positive charged surface: 180.193	Negative charged surface: 180.926	Volume: 168.5
Hydrophobic surface: 241.548	Hydrophilic surface: 119.571

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:

MMs01727949
FRINTON-ZINC01841297