MMsINC Database Search


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MMsINC code: MMs02108329

Type: Neutral
Formula: C₁₅H₁₂O₅

SMILES:

O(Cc1ccc(cc1)C(O)=O)c1cc(O)c(cc1)C=O

InChI:

InChI=1/C15H12O5/c16-8-12-5-6-13(7-14(12)17)20-9-10-1-3-11(4-2-10)15(18)19/h1-8,17H,9H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0569 kcal/mol

Physical Properties
Molecular Weight: 272.256 g/mol	logS: -2.81672	SlogP: 2.7483	Reactive groups: 1

Topological Properties
Globularity: 0.0540735	Sterimol/B1: 2.42478	Sterimol/B2: 3.45827	Sterimol/B3: 4.28108
Sterimol/B4: 4.80841	Sterimol/L: 17.1015

Surface and Volume Properties
Accessible surface: 496.255	Positive charged surface: 284.133	Negative charged surface: 212.122	Volume: 246.875
Hydrophobic surface: 286.292	Hydrophilic surface: 209.963

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02108330
KEYORGANICS-ZINC01403812