MMsINC Database Search


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MMsINC code: MMs03305400

Type: Neutral
Formula: C₁₅H₂₂O₂

SMILES:

O(C(CCCC)CC)C(=O)Cc1ccccc1

InChI:

InChI=1/C15H22O2/c1-3-5-11-14(4-2)17-15(16)12-13-9-7-6-8-10-13/h6-10,14H,3-5,11-12H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6786 kcal/mol

Physical Properties
Molecular Weight: 234.339 g/mol	logS: -3.91648	SlogP: 3.74107	Reactive groups: 1

Topological Properties
Globularity: 0.0625636	Sterimol/B1: 2.164	Sterimol/B2: 2.89626	Sterimol/B3: 3.78956
Sterimol/B4: 8.0942	Sterimol/L: 15.0798

Surface and Volume Properties
Accessible surface: 515.717	Positive charged surface: 361.675	Negative charged surface: 154.042	Volume: 259.875
Hydrophobic surface: 455.723	Hydrophilic surface: 59.994

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.