MMsINC Database Search


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MMsINC code: MMs02092895

Type: Ionized
Formula: C₁₀H₉O₅-

SMILES:

O(CC(=O)[O-])c1c(cccc1OC)C=O

InChI:

InChI=1/C10H10O5/c1-14-8-4-2-3-7(5-11)10(8)15-6-9(12)13/h2-5H,6H2,1H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0833 kcal/mol

Physical Properties
Molecular Weight: 209.177 g/mol	logS: -1.74804	SlogP: -0.3636	Reactive groups: 1

Topological Properties
Globularity: 0.0583137	Sterimol/B1: 2.36898	Sterimol/B2: 2.87731	Sterimol/B3: 3.13673
Sterimol/B4: 6.80442	Sterimol/L: 10.2984

Surface and Volume Properties
Accessible surface: 390.364	Positive charged surface: 234.682	Negative charged surface: 155.682	Volume: 185.75
Hydrophobic surface: 239.65	Hydrophilic surface: 150.714

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs02092894
KEYORGANICS-ZINC00168206