MMsINC Database Search


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MMsINC code: MMs02759279

Type: Neutral
Formula: C₁₄H₂₀O₃

SMILES:

O(C)c1ccc(cc1)CCC(CC(O)=O)(C)C

InChI:

InChI=1/C14H20O3/c1-14(2,10-13(15)16)9-8-11-4-6-12(17-3)7-5-11/h4-7H,8-10H2,1-3H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7812 kcal/mol

Physical Properties
Molecular Weight: 236.311 g/mol	logS: -3.40893	SlogP: 3.12867	Reactive groups: 0

Topological Properties
Globularity: 0.0733631	Sterimol/B1: 2.35374	Sterimol/B2: 2.4647	Sterimol/B3: 4.61542
Sterimol/B4: 5.09156	Sterimol/L: 16.4782

Surface and Volume Properties
Accessible surface: 476.223	Positive charged surface: 321.794	Negative charged surface: 154.43	Volume: 245.25
Hydrophobic surface: 353.192	Hydrophilic surface: 123.031

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.