MMsINC Database Search


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MMsINC code: MMs00757992

Type: Neutral
Formula: C₁₅H₁₆O₃

SMILES:

OC1=C(CCCCC)C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C15H16O3/c1-2-3-4-9-12-13(16)10-7-5-6-8-11(10)14(17)15(12)18/h5-8,18H,2-4,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6895 kcal/mol

Physical Properties
Molecular Weight: 244.29 g/mol	logS: -4.40127	SlogP: 3.458	Reactive groups: 1

Topological Properties
Globularity: 0.0466046	Sterimol/B1: 2.70309	Sterimol/B2: 3.72128	Sterimol/B3: 3.80168
Sterimol/B4: 5.40947	Sterimol/L: 15.6191

Surface and Volume Properties
Accessible surface: 477.168	Positive charged surface: 297.457	Negative charged surface: 179.711	Volume: 243.375
Hydrophobic surface: 352.986	Hydrophilic surface: 124.182

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.