MMsINC Database Search


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MMsINC code: MMs00587563

Type: Neutral
Formula: C₁₅H₁₄O₃

SMILES:

O1c2c(c3occ(c3c(c2)C)C)C(=CC1=O)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2586 kcal/mol

Physical Properties
Molecular Weight: 242.274 g/mol	logS: -5.69634	SlogP: 3.76204	Reactive groups: 0

Topological Properties
Globularity: 0.0492965	Sterimol/B1: 2.07663	Sterimol/B2: 2.8574	Sterimol/B3: 3.448
Sterimol/B4: 7.0623	Sterimol/L: 11.4789

Surface and Volume Properties
Accessible surface: 439.233	Positive charged surface: 251.465	Negative charged surface: 182.029	Volume: 233.75
Hydrophobic surface: 352.884	Hydrophilic surface: 86.349

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.