MMsINC Database Search


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MMsINC code: MMs01528830

Type: Neutral
Formula: C₁₂H₁₆O₃

SMILES:

O(CCC)c1c(cccc1OCC)C=O

InChI:

InChI=1/C12H16O3/c1-3-8-15-12-10(9-13)6-5-7-11(12)14-4-2/h5-7,9H,3-4,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6243 kcal/mol

Physical Properties
Molecular Weight: 208.257 g/mol	logS: -2.34794	SlogP: 2.6866	Reactive groups: 1

Topological Properties
Globularity: 0.0677243	Sterimol/B1: 2.14608	Sterimol/B2: 3.37412	Sterimol/B3: 3.53379
Sterimol/B4: 7.56094	Sterimol/L: 11.2816

Surface and Volume Properties
Accessible surface: 452.606	Positive charged surface: 311.366	Negative charged surface: 141.24	Volume: 216.5
Hydrophobic surface: 340.544	Hydrophilic surface: 112.062

Pharmacophoric Properties
Hydrogen bond donors: 0	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.