MMsINC Database Search


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MMsINC code: MMs00019184

Type: Neutral
Formula: C₁₄H₁₀O₃

SMILES:

Oc1c2c(Cc3c(C2=O)c(O)ccc3)ccc1

InChI:

InChI=1/C14H10O3/c15-10-5-1-3-8-7-9-4-2-6-11(16)13(9)14(17)12(8)10/h1-6,15-16H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5001 kcal/mol

Physical Properties
Molecular Weight: 226.231 g/mol	logS: -3.20467	SlogP: 2.23297	Reactive groups: 0

Topological Properties
Globularity: 0.0250654	Sterimol/B1: 2.097	Sterimol/B2: 3.20018	Sterimol/B3: 3.24984
Sterimol/B4: 5.257	Sterimol/L: 12.1144

Surface and Volume Properties
Accessible surface: 410.998	Positive charged surface: 246.593	Negative charged surface: 164.405	Volume: 208.75
Hydrophobic surface: 299.408	Hydrophilic surface: 111.59

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: no related molecules available.