MMsINC Database Search


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MMsINC code: MMs02283036

Type: Neutral
Formula: C₁₂H₁₆O₄

SMILES:

Oc1cc(O)ccc1C(=O)COCCCC

InChI:

InChI=1/C12H16O4/c1-2-3-6-16-8-12(15)10-5-4-9(13)7-11(10)14/h4-5,7,13-14H,2-3,6,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6032 kcal/mol

Physical Properties
Molecular Weight: 224.256 g/mol	logS: -2.15273	SlogP: 2.0972	Reactive groups: 0

Topological Properties
Globularity: 0.0165022	Sterimol/B1: 2.42435	Sterimol/B2: 2.50581	Sterimol/B3: 4.09789
Sterimol/B4: 4.25401	Sterimol/L: 16.7347

Surface and Volume Properties
Accessible surface: 475.063	Positive charged surface: 330.914	Negative charged surface: 144.15	Volume: 220
Hydrophobic surface: 319.427	Hydrophilic surface: 155.636

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.