MMsINC Database Search


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MMsINC code: MMs02252559

Type: Neutral
Formula: C₁₄H₂₀O₃

SMILES:

O(CC)c1ccccc1C(OCCC(C)C)=O

InChI:

InChI=1/C14H20O3/c1-4-16-13-8-6-5-7-12(13)14(15)17-10-9-11(2)3/h5-8,11H,4,9-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5255 kcal/mol

Physical Properties
Molecular Weight: 236.311 g/mol	logS: -3.70362	SlogP: 3.2882	Reactive groups: 0

Topological Properties
Globularity: 0.0299091	Sterimol/B1: 1.969	Sterimol/B2: 2.66441	Sterimol/B3: 3.45508
Sterimol/B4: 8.67873	Sterimol/L: 14.9291

Surface and Volume Properties
Accessible surface: 510.206	Positive charged surface: 358.051	Negative charged surface: 152.155	Volume: 250.25
Hydrophobic surface: 415.395	Hydrophilic surface: 94.811

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.