MMsINC Database Search


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MMsINC code: MMs02397557

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)=28.8774 kcal/mol

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

Topological Properties
Globularity: 0.115843	Sterimol/B1: 2.50069	Sterimol/B2: 2.9943	Sterimol/B3: 3.40551
Sterimol/B4: 6.57071	Sterimol/L: 10.7625

Surface and Volume Properties
Accessible surface: 376.52	Positive charged surface: 202.125	Negative charged surface: 174.395	Volume: 187.125
Hydrophobic surface: 181.434	Hydrophilic surface: 195.086

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:

MMs02397556
NCID-ZINC04722329