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MMsINC code: MMs03507102

Type: Neutral
Formula: C₁₅H₁₈O₂

SMILES:

OC(=O)C(C)c1ccc(cc1)C=1CCCCC=1

InChI:

InChI=1/C15H18O2/c1-11(15(16)17)12-7-9-14(10-8-12)13-5-3-2-4-6-13/h5,7-11H,2-4,6H2,1H3,(H,16,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2471 kcal/mol

Physical Properties
Molecular Weight: 230.307 g/mol	logS: -3.67651	SlogP: 3.8321	Reactive groups: 0

Topological Properties
Globularity: 0.0846764	Sterimol/B1: 2.1778	Sterimol/B2: 3.31218	Sterimol/B3: 3.66756
Sterimol/B4: 4.92789	Sterimol/L: 14.7362

Surface and Volume Properties
Accessible surface: 470.565	Positive charged surface: 318.725	Negative charged surface: 151.84	Volume: 241.25
Hydrophobic surface: 355.634	Hydrophilic surface: 114.931

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs03507103
PUBCHEM-ZINC06037100