MMsINC Database Search


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MMsINC code: MMs03547242

Type: Neutral
Formula: C₁₈H₁₄O₄

SMILES:

Oc1ccc2c(cccc2)c1Cc1cc(C(O)=O)c(O)cc1

InChI:

InChI=1/C18H14O4/c19-16-8-6-12-3-1-2-4-13(12)14(16)9-11-5-7-17(20)15(10-11)18(21)22/h1-8,10,19-20H,9H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.841 kcal/mol

Physical Properties
Molecular Weight: 294.306 g/mol	logS: -4.31119	SlogP: 3.53997	Reactive groups: 0

Topological Properties
Globularity: 0.125157	Sterimol/B1: 2.61071	Sterimol/B2: 3.02572	Sterimol/B3: 3.99995
Sterimol/B4: 7.7076	Sterimol/L: 12.7731

Surface and Volume Properties
Accessible surface: 499.956	Positive charged surface: 286.775	Negative charged surface: 203.801	Volume: 274.5
Hydrophobic surface: 332.87	Hydrophilic surface: 167.086

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs03547243
PUBCHEM-ZINC06118208