MMsINC Database Search


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MMsINC code: MMs02408588

Type: Neutral
Formula: C₁₄H₁₂O₃

SMILES:

Oc1c2c(CCCC2=O)cc2c1c(O)ccc2

InChI:

InChI=1/C14H12O3/c15-10-5-1-3-8-7-9-4-2-6-11(16)13(9)14(17)12(8)10/h1,3,5,7,15,17H,2,4,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0493 kcal/mol

Physical Properties
Molecular Weight: 228.247 g/mol	logS: -3.42478	SlogP: 2.76997	Reactive groups: 0

Topological Properties
Globularity: 0.032036	Sterimol/B1: 2.88833	Sterimol/B2: 3.0272	Sterimol/B3: 3.12862
Sterimol/B4: 5.65252	Sterimol/L: 12.3031

Surface and Volume Properties
Accessible surface: 413.258	Positive charged surface: 253.755	Negative charged surface: 148.432	Volume: 212.5
Hydrophobic surface: 310.246	Hydrophilic surface: 103.012

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.