MMsINC Database Search


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MMsINC code: MMs00705830

Type: Neutral
Formula: C₁₄H₂₀O₂

SMILES:

O=C1C(=O)C(=CC=C1C(C)(C)C)C(C)(C)C

InChI:

InChI=1/C14H20O2/c1-13(2,3)9-7-8-10(14(4,5)6)12(16)11(9)15/h7-8H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9495 kcal/mol

Physical Properties
Molecular Weight: 220.312 g/mol	logS: -4.53894	SlogP: 3.0832	Reactive groups: 1

Topological Properties
Globularity: 0.121402	Sterimol/B1: 2.0954	Sterimol/B2: 3.42216	Sterimol/B3: 3.80678
Sterimol/B4: 5.46655	Sterimol/L: 12.2124

Surface and Volume Properties
Accessible surface: 443.163	Positive charged surface: 272.911	Negative charged surface: 170.252	Volume: 237.5
Hydrophobic surface: 283.046	Hydrophilic surface: 160.117

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.