MMsINC Database Search


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MMsINC code: MMs02509748

Type: Neutral
Formula: C₁₆H₁₂O₄

SMILES:

Oc1c2c(C(=O)c3c(c(cc(c3)C)C)C2=O)c(O)cc1

InChI:

InChI=1/C16H12O4/c1-7-5-8(2)12-9(6-7)15(19)13-10(17)3-4-11(18)14(13)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)=88.3128 kcal/mol

Physical Properties
Molecular Weight: 268.268 g/mol	logS: -4.10894	SlogP: 2.49004	Reactive groups: 0

Topological Properties
Globularity: 0.0145977	Sterimol/B1: 2.31495	Sterimol/B2: 2.51876	Sterimol/B3: 3.25887
Sterimol/B4: 6.24591	Sterimol/L: 13.3898

Surface and Volume Properties
Accessible surface: 459.282	Positive charged surface: 281.548	Negative charged surface: 177.734	Volume: 243.375
Hydrophobic surface: 324.884	Hydrophilic surface: 134.398

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.