MMsINC Database Search


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MMsINC code: MMs00458062

Type: Tautomer
Formula: C₁₃H₂₀O₄

SMILES:

OC1=CC(=O)CC(CCCCC)C1C(OC)=O

InChI:

InChI=1/C13H20O4/c1-3-4-5-6-9-7-10(14)8-11(15)12(9)13(16)17-2/h8-9,12,15H,3-7H2,1-2H3/t9-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3485 kcal/mol

Physical Properties
Molecular Weight: 240.299 g/mol	logS: -3.07507	SlogP: 2.3868	Reactive groups: 1

Topological Properties
Globularity: 0.0911727	Sterimol/B1: 3.45477	Sterimol/B2: 3.71628	Sterimol/B3: 4.56492
Sterimol/B4: 5.38593	Sterimol/L: 14.0607

Surface and Volume Properties
Accessible surface: 480.986	Positive charged surface: 349.61	Negative charged surface: 131.375	Volume: 240.125
Hydrophobic surface: 348.969	Hydrophilic surface: 132.017

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

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:

MMs00458060
AURORAFEINCHEMIE-ZINC03944873