MMsINC Database Search


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MMsINC code: MMs02253870

Type: Neutral
Formula: C₁₄H₁₈O₄

SMILES:

O1c2cc(ccc2OC1)C(OC(=O)CC)CCC

InChI:

InChI=1/C14H18O4/c1-3-5-11(18-14(15)4-2)10-6-7-12-13(8-10)17-9-16-12/h6-8,11H,3-5,9H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2212 kcal/mol

Physical Properties
Molecular Weight: 250.294 g/mol	logS: -2.97504	SlogP: 3.3052	Reactive groups: 1

Topological Properties
Globularity: 0.101054	Sterimol/B1: 2.24009	Sterimol/B2: 3.64431	Sterimol/B3: 3.76201
Sterimol/B4: 7.92103	Sterimol/L: 14.5674

Surface and Volume Properties
Accessible surface: 498.423	Positive charged surface: 351.823	Negative charged surface: 146.6	Volume: 247.75
Hydrophobic surface: 378.087	Hydrophilic surface: 120.336

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.