MMsINC Database Search


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MMsINC code: MMs03262700

Type: Neutral
Formula: C₁₃H₁₈O₂

SMILES:

Oc1c(cc(cc1C)C)C(=O)CCCC

InChI:

InChI=1/C13H18O2/c1-4-5-6-12(14)11-8-9(2)7-10(3)13(11)15/h7-8,15H,4-6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8423 kcal/mol

Physical Properties
Molecular Weight: 206.285 g/mol	logS: -3.2018	SlogP: 3.38194	Reactive groups: 0

Topological Properties
Globularity: 0.0256667	Sterimol/B1: 2.4095	Sterimol/B2: 2.60152	Sterimol/B3: 4.16733
Sterimol/B4: 5.14408	Sterimol/L: 14.4726

Surface and Volume Properties
Accessible surface: 457.429	Positive charged surface: 314.932	Negative charged surface: 142.497	Volume: 223.25
Hydrophobic surface: 373.29	Hydrophilic surface: 84.139

Pharmacophoric Properties
Hydrogen bond donors: 1	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.