MMsINC Database Search


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MMsINC code: MMs02397561

Type: Ionized
Formula: C₁₁H₁₁O₄-

SMILES:

OC1C2C(C(C=CC2)C(=O)[O-])C(=O)C=C1

InChI:

InChI=1/C11H12O4/c12-8-4-5-9(13)10-6(8)2-1-3-7(10)11(14)15/h1,3-8,10,12H,2H2,(H,14,15)/p-1/t6-,7-,8+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2874 kcal/mol

Physical Properties
Molecular Weight: 207.205 g/mol	logS: -0.75617	SlogP: -0.9554	Reactive groups: 1

Topological Properties
Globularity: 0.27999	Sterimol/B1: 2.44183	Sterimol/B2: 3.35993	Sterimol/B3: 3.83572
Sterimol/B4: 6.21478	Sterimol/L: 10.6207

Surface and Volume Properties
Accessible surface: 370.239	Positive charged surface: 210.448	Negative charged surface: 159.791	Volume: 186.5
Hydrophobic surface: 185.053	Hydrophilic surface: 185.186

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 4

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:

MMs02397560
NCID-ZINC04722331