MMsINC Database Search


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MMsINC code: MMs02468904

Type: Tautomer
Formula: C₁₃H₁₈O₄

SMILES:

OC1=CC(=O)C2C(CCCC2)C1C(OCC)=O

InChI:

InChI=1/C13H18O4/c1-2-17-13(16)12-9-6-4-3-5-8(9)10(14)7-11(12)15/h7-9,12,15H,2-6H2,1H3/t8-,9+,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1494 kcal/mol

Physical Properties
Molecular Weight: 238.283 g/mol	logS: -2.47157	SlogP: 1.9967	Reactive groups: 1

Topological Properties
Globularity: 0.106918	Sterimol/B1: 3.43209	Sterimol/B2: 3.48925	Sterimol/B3: 3.85688
Sterimol/B4: 4.65983	Sterimol/L: 13.4734

Surface and Volume Properties
Accessible surface: 436.43	Positive charged surface: 312.362	Negative charged surface: 124.069	Volume: 226.375
Hydrophobic surface: 322.285	Hydrophilic surface: 114.145

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02468902
NCID-ZINC05502083