MMsINC Database Search


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MMsINC code: MMs02097157

Type: Neutral
Formula: C₁₅H₁₂O₄

SMILES:

O1c2c(C(CC1=O)c1ccccc1)c(O)cc(O)c2

InChI:

InChI=1/C15H12O4/c16-10-6-12(17)15-11(9-4-2-1-3-5-9)8-14(18)19-13(15)7-10/h1-7,11,16-17H,8H2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2341 kcal/mol

Physical Properties
Molecular Weight: 256.257 g/mol	logS: -3.12713	SlogP: 2.5388	Reactive groups: 0

Topological Properties
Globularity: 0.162984	Sterimol/B1: 3.39621	Sterimol/B2: 3.40472	Sterimol/B3: 4.18195
Sterimol/B4: 6.81033	Sterimol/L: 12.1201

Surface and Volume Properties
Accessible surface: 435.852	Positive charged surface: 244.597	Negative charged surface: 191.255	Volume: 232.375
Hydrophobic surface: 300.949	Hydrophilic surface: 134.903

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.