MMsINC Database Search


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MMsINC code: MMs03963779

Type: Ionized
Formula: C₁₈H₁₃O₅-

SMILES:

O1c2c(cccc2)C(O)=C(C(CC(=O)[O-])c2ccccc2)C1=O

InChI:

InChI=1/C18H14O5/c19-15(20)10-13(11-6-2-1-3-7-11)16-17(21)12-8-4-5-9-14(12)23-18(16)22/h1-9,13,21H,10H2,(H,19,20)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6126 kcal/mol

Physical Properties
Molecular Weight: 309.297 g/mol	logS: -4.29681	SlogP: 1.7985	Reactive groups: 0

Topological Properties
Globularity: 0.188219	Sterimol/B1: 2.22354	Sterimol/B2: 3.32075	Sterimol/B3: 5.50552
Sterimol/B4: 7.4948	Sterimol/L: 13.7792

Surface and Volume Properties
Accessible surface: 516.258	Positive charged surface: 266.272	Negative charged surface: 249.986	Volume: 282.125
Hydrophobic surface: 355.046	Hydrophilic surface: 161.212

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03963778
VITASM-ZINC04741210