MMsINC Database Search


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MMsINC code: MMs02630824

Type: Ionized
Formula: C₁₅H₁₅O₇-

SMILES:

O1C(CO)C(O)C([O-])C1Oc1cc2OC(=O)C=C(c2cc1)C

InChI:

InChI=1/C15H15O7/c1-7-4-12(17)21-10-5-8(2-3-9(7)10)20-15-14(19)13(18)11(6-16)22-15/h2-5,11,13-16,18H,6H2,1H3/q-1/t11-,13-,14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1716 kcal/mol

Physical Properties
Molecular Weight: 307.278 g/mol	logS: -2.78789	SlogP: 0.2649	Reactive groups: 0

Topological Properties
Globularity: 0.046808	Sterimol/B1: 2.73951	Sterimol/B2: 3.72607	Sterimol/B3: 3.99161
Sterimol/B4: 6.31296	Sterimol/L: 15.0811

Surface and Volume Properties
Accessible surface: 516.063	Positive charged surface: 296.066	Negative charged surface: 219.997	Volume: 267.75
Hydrophobic surface: 327.152	Hydrophilic surface: 188.911

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 1	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:

MMs02630823
PUBCHEM-ZINC00057415