MMsINC Database Search


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MMsINC code: MMs02370607

Type: Neutral
Formula: C₁₅H₂₂O₂

SMILES:

O(C(=O)C(CCC)C)CCCc1ccccc1

InChI:

InChI=1/C15H22O2/c1-3-8-13(2)15(16)17-12-7-11-14-9-5-4-6-10-14/h4-6,9-10,13H,3,7-8,11-12H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.797 kcal/mol

Physical Properties
Molecular Weight: 234.339 g/mol	logS: -3.47119	SlogP: 3.59857	Reactive groups: 0

Topological Properties
Globularity: 0.0428838	Sterimol/B1: 3.00446	Sterimol/B2: 3.41008	Sterimol/B3: 3.51266
Sterimol/B4: 4.07818	Sterimol/L: 18.2779

Surface and Volume Properties
Accessible surface: 527.445	Positive charged surface: 361.91	Negative charged surface: 165.535	Volume: 259.375
Hydrophobic surface: 452.809	Hydrophilic surface: 74.636

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.