MMsINC Database Search


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MMsINC code: MMs00832323

Type: Neutral
Formula: C₁₅H₁₄O₃

SMILES:

O1c2c(cc3c(oc(C)c3C)c2)C(=CC1=O)CC

InChI:

InChI=1/C15H14O3/c1-4-10-5-15(16)18-14-7-13-11(6-12(10)14)8(2)9(3)17-13/h5-7H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1481 kcal/mol

Physical Properties
Molecular Weight: 242.274 g/mol	logS: -5.53581	SlogP: 3.76204	Reactive groups: 0

Topological Properties
Globularity: 0.0389119	Sterimol/B1: 2.08719	Sterimol/B2: 2.54744	Sterimol/B3: 3.44535
Sterimol/B4: 7.10164	Sterimol/L: 12.9377

Surface and Volume Properties
Accessible surface: 456.042	Positive charged surface: 261.62	Negative charged surface: 188.213	Volume: 235.375
Hydrophobic surface: 356.899	Hydrophilic surface: 99.143

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.