MMsINC Database Search


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MMsINC code: MMs02864005

Type: Neutral
Formula: C₁₄H₁₈O₄

SMILES:

O1c2cc(ccc2OC1)CC(CC(OCC)=O)C

InChI:

InChI=1/C14H18O4/c1-3-16-14(15)7-10(2)6-11-4-5-12-13(8-11)18-9-17-12/h4-5,8,10H,3,6-7,9H2,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0064 kcal/mol

Physical Properties
Molecular Weight: 250.294 g/mol	logS: -3.02275	SlogP: 2.54707	Reactive groups: 1

Topological Properties
Globularity: 0.0531268	Sterimol/B1: 2.9369	Sterimol/B2: 3.29259	Sterimol/B3: 3.81213
Sterimol/B4: 4.16443	Sterimol/L: 16.9914

Surface and Volume Properties
Accessible surface: 497.02	Positive charged surface: 346.799	Negative charged surface: 150.221	Volume: 247.375
Hydrophobic surface: 370.126	Hydrophilic surface: 126.894

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.