MMsINC Database Search


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MMsINC code: MMs03542632

Type: Ionized
Formula: C₁₁H₁₁O₃-

SMILES:

O=C([O-])C(Cc1ccccc1)CC=O

InChI:

InChI=1/C11H12O3/c12-7-6-10(11(13)14)8-9-4-2-1-3-5-9/h1-5,7,10H,6,8H2,(H,13,14)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.1647 kcal/mol

Physical Properties
Molecular Weight: 191.206 g/mol	logS: -1.34715	SlogP: 0.18417	Reactive groups: 1

Topological Properties
Globularity: 0.210685	Sterimol/B1: 3.06981	Sterimol/B2: 3.80137	Sterimol/B3: 3.90792
Sterimol/B4: 3.99766	Sterimol/L: 11.4061

Surface and Volume Properties
Accessible surface: 390.475	Positive charged surface: 202.892	Negative charged surface: 187.583	Volume: 187.125
Hydrophobic surface: 252.932	Hydrophilic surface: 137.543

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs03542631
PUBCHEM-ZINC06096530