MMsINC Database Search


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MMsINC code: MMs03081708

Type: Neutral
Formula: C₁₅H₁₄O₃

SMILES:

O=C1C(CC=C(C)C)C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C15H14O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,12H,8H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3101 kcal/mol

Physical Properties
Molecular Weight: 242.274 g/mol	logS: -3.89722	SlogP: 2.6072	Reactive groups: 0

Topological Properties
Globularity: 0.0896224	Sterimol/B1: 2.34335	Sterimol/B2: 2.36963	Sterimol/B3: 4.40564
Sterimol/B4: 6.19917	Sterimol/L: 13.8404

Surface and Volume Properties
Accessible surface: 464.453	Positive charged surface: 239.756	Negative charged surface: 224.697	Volume: 236.5
Hydrophobic surface: 343.732	Hydrophilic surface: 120.721

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.