MMsINC Database Search


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MMsINC code: MMs00770760

Type: Neutral
Formula: C₁₆H₁₂O₄

SMILES:

Oc1c2c(c(O)c(C)c1C)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C16H12O4/c1-7-8(2)14(18)12-11(13(7)17)15(19)9-5-3-4-6-10(9)16(12)20/h3-6,17-18H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0793 kcal/mol

Physical Properties
Molecular Weight: 268.268 g/mol	logS: -3.48204	SlogP: 2.49004	Reactive groups: 0

Topological Properties
Globularity: 0.012919	Sterimol/B1: 2.09476	Sterimol/B2: 2.68321	Sterimol/B3: 3.09203
Sterimol/B4: 5.95982	Sterimol/L: 13.3448

Surface and Volume Properties
Accessible surface: 451.122	Positive charged surface: 265.805	Negative charged surface: 185.317	Volume: 242.875
Hydrophobic surface: 322.429	Hydrophilic surface: 128.693

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.