MMsINC Database Search


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MMsINC code: MMs00002695

Type: Neutral
Formula: C₁₄H₁₂O₃

SMILES:

O1c2c(cc3c(oc(c3)C)c2C)C(=CC1=O)C

InChI:

InChI=1/C14H12O3/c1-7-4-12(15)17-14-9(3)13-10(6-11(7)14)5-8(2)16-13/h4-6H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2232 kcal/mol

Physical Properties
Molecular Weight: 228.247 g/mol	logS: -5.02059	SlogP: 3.37194	Reactive groups: 0

Topological Properties
Globularity: 0.0184994	Sterimol/B1: 1.969	Sterimol/B2: 2.50416	Sterimol/B3: 2.51114
Sterimol/B4: 7.25677	Sterimol/L: 12.9398

Surface and Volume Properties
Accessible surface: 440.038	Positive charged surface: 251.695	Negative charged surface: 182.5	Volume: 219.125
Hydrophobic surface: 374.798	Hydrophilic surface: 65.24

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.