MMsINC Database Search


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MMsINC code: MMs02225091

Type: Neutral
Formula: C₁₄H₁₈O₄

SMILES:

Oc1cc(O)ccc1C(=O)C(=O)CCCCCC

InChI:

InChI=1/C14H18O4/c1-2-3-4-5-6-12(16)14(18)11-8-7-10(15)9-13(11)17/h7-9,15,17H,2-6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2447 kcal/mol

Physical Properties
Molecular Weight: 250.294 g/mol	logS: -3.56725	SlogP: 2.82	Reactive groups: 1

Topological Properties
Globularity: 0.0150967	Sterimol/B1: 2.40767	Sterimol/B2: 2.64899	Sterimol/B3: 3.51356
Sterimol/B4: 4.9603	Sterimol/L: 17.8343

Surface and Volume Properties
Accessible surface: 506.852	Positive charged surface: 345.169	Negative charged surface: 161.683	Volume: 246.25
Hydrophobic surface: 338.516	Hydrophilic surface: 168.336

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.