MMsINC Database Search


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MMsINC code: MMs01230122

Type: Ionized
Formula: C₁₈H₁₃O₅-

SMILES:

O1c2c(ccc(OCc3ccc(cc3)C(=O)[O-])c2)C(=CC1=O)C

InChI:

InChI=1/C18H14O5/c1-11-8-17(19)23-16-9-14(6-7-15(11)16)22-10-12-2-4-13(5-3-12)18(20)21/h2-9H,10H2,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3675 kcal/mol

Physical Properties
Molecular Weight: 309.297 g/mol	logS: -5.14953	SlogP: 2.2178	Reactive groups: 0

Topological Properties
Globularity: 0.0218605	Sterimol/B1: 2.35598	Sterimol/B2: 2.55217	Sterimol/B3: 3.11465
Sterimol/B4: 6.44661	Sterimol/L: 18.0142

Surface and Volume Properties
Accessible surface: 547.435	Positive charged surface: 273.897	Negative charged surface: 273.538	Volume: 285
Hydrophobic surface: 381.237	Hydrophilic surface: 166.198

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

MMs01230121
ENAMINE-ZINC00408783