MMsINC Database Search


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MMsINC code: MMs03379660

Type: Neutral
Formula: C₁₆H₁₂O₃

SMILES:

O=C1c2c3c(cccc3ccc2)C(CC(O)=O)=C1C

InChI:

InChI=1/C16H12O3/c1-9-13(8-14(17)18)11-6-2-4-10-5-3-7-12(15(10)11)16(9)19/h2-7H,8H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1007 kcal/mol

Physical Properties
Molecular Weight: 252.269 g/mol	logS: -4.10019	SlogP: 3.2843	Reactive groups: 1

Topological Properties
Globularity: 0.0622278	Sterimol/B1: 2.52374	Sterimol/B2: 2.8485	Sterimol/B3: 3.86785
Sterimol/B4: 7.6183	Sterimol/L: 12.2367

Surface and Volume Properties
Accessible surface: 438.44	Positive charged surface: 233.665	Negative charged surface: 194.154	Volume: 235.5
Hydrophobic surface: 318.489	Hydrophilic surface: 119.951

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs03379661
PUBCHEM-ZINC05766573