MMsINC Database Search


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MMsINC code: MMs02568331

Type: Ionized
Formula: C₂₀H₁₅O₅-

SMILES:

O1c2cc(OCc3ccc(cc3)C(=O)[O-])ccc2C2=C(CCC2)C1=O

InChI:

InChI=1/C20H16O5/c21-19(22)13-6-4-12(5-7-13)11-24-14-8-9-16-15-2-1-3-17(15)20(23)25-18(16)10-14/h4-10H,1-3,11H2,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9323 kcal/mol

Physical Properties
Molecular Weight: 335.335 g/mol	logS: -5.57966	SlogP: 2.752	Reactive groups: 0

Topological Properties
Globularity: 0.0195743	Sterimol/B1: 2.1675	Sterimol/B2: 3.53382	Sterimol/B3: 4.3765
Sterimol/B4: 4.38834	Sterimol/L: 19.205

Surface and Volume Properties
Accessible surface: 577.553	Positive charged surface: 316.245	Negative charged surface: 261.308	Volume: 307.25
Hydrophobic surface: 417.061	Hydrophilic surface: 160.492

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

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Parent related molecule:

MMs02568330
OTAVA-ZINC01927101