MMsINC Database Search


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MMsINC code: MMs02300738

Type: Neutral
Formula: C₁₆H₂₄O₂

SMILES:

Oc1ccc(cc1C(=O)C(CCCC(C)C)C)C

InChI:

InChI=1/C16H24O2/c1-11(2)6-5-7-13(4)16(18)14-10-12(3)8-9-15(14)17/h8-11,13,17H,5-7H2,1-4H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8154 kcal/mol

Physical Properties
Molecular Weight: 248.366 g/mol	logS: -4.78876	SlogP: 4.34572	Reactive groups: 0

Topological Properties
Globularity: 0.0675602	Sterimol/B1: 1.969	Sterimol/B2: 3.02158	Sterimol/B3: 4.61174
Sterimol/B4: 7.29196	Sterimol/L: 15.9628

Surface and Volume Properties
Accessible surface: 529.662	Positive charged surface: 358.672	Negative charged surface: 170.99	Volume: 272.5
Hydrophobic surface: 407.197	Hydrophilic surface: 122.465

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.