MMsINC Database Search


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MMsINC code: MMs02108330

Type: Ionized
Formula: C₁₅H₁₁O₅-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0251 kcal/mol

Physical Properties
Molecular Weight: 271.248 g/mol	logS: -3.07717	SlogP: 1.4136	Reactive groups: 1

Topological Properties
Globularity: 0.0585529	Sterimol/B1: 2.44473	Sterimol/B2: 3.20522	Sterimol/B3: 4.8456
Sterimol/B4: 4.87125	Sterimol/L: 16.7616

Surface and Volume Properties
Accessible surface: 505.815	Positive charged surface: 259.99	Negative charged surface: 245.825	Volume: 245.75
Hydrophobic surface: 302.727	Hydrophilic surface: 203.088

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02108329
KEYORGANICS-ZINC01403812