MMsINC Database Search


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MMsINC code: MMs02668188

Type: Ionized
Formula: C₁₃H₁₁O₅-

SMILES:

O1c2c(cc(OC(C(=O)[O-])C)cc2)C(=CC1=O)C

InChI:

InChI=1/C13H12O5/c1-7-5-12(14)18-11-4-3-9(6-10(7)11)17-8(2)13(15)16/h3-6,8H,1-2H3,(H,15,16)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4789 kcal/mol

Physical Properties
Molecular Weight: 247.226 g/mol	logS: -3.73528	SlogP: 0.5261	Reactive groups: 0

Topological Properties
Globularity: 0.0513114	Sterimol/B1: 1.98534	Sterimol/B2: 2.92307	Sterimol/B3: 4.12733
Sterimol/B4: 6.86873	Sterimol/L: 13.73

Surface and Volume Properties
Accessible surface: 448.146	Positive charged surface: 230.685	Negative charged surface: 217.461	Volume: 223.375
Hydrophobic surface: 268.621	Hydrophilic surface: 179.525

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02668187
PUBCHEM-ZINC00383180