MMsINC Database Search


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MMsINC code: MMs02879153

Type: Neutral
Formula: C₁₃H₁₈O₃

SMILES:

Oc1c(C)c(O)ccc1C(=O)CCCCC

InChI:

InChI=1/C13H18O3/c1-3-4-5-6-12(15)10-7-8-11(14)9(2)13(10)16/h7-8,14,16H,3-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7455 kcal/mol

Physical Properties
Molecular Weight: 222.284 g/mol	logS: -2.88115	SlogP: 3.16922	Reactive groups: 0

Topological Properties
Globularity: 0.0201355	Sterimol/B1: 2.44201	Sterimol/B2: 2.57274	Sterimol/B3: 4.1514
Sterimol/B4: 4.29082	Sterimol/L: 15.8585

Surface and Volume Properties
Accessible surface: 474.274	Positive charged surface: 332.704	Negative charged surface: 141.57	Volume: 229
Hydrophobic surface: 345.513	Hydrophilic surface: 128.761

Pharmacophoric Properties
Hydrogen bond donors: 2	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.