MMsINC Database Search


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MMsINC code: MMs02215349

Type: Neutral
Formula: C₁₂H₁₆O₂

SMILES:

O(C(=O)c1ccccc1)CCC(C)C

InChI:

InChI=1/C12H16O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2661 kcal/mol

Physical Properties
Molecular Weight: 192.258 g/mol	logS: -3.32603	SlogP: 2.8895	Reactive groups: 0

Topological Properties
Globularity: 0.0324274	Sterimol/B1: 2.44073	Sterimol/B2: 2.98216	Sterimol/B3: 3.58458
Sterimol/B4: 4.82603	Sterimol/L: 14.797

Surface and Volume Properties
Accessible surface: 440.489	Positive charged surface: 281.023	Negative charged surface: 159.465	Volume: 209
Hydrophobic surface: 362.041	Hydrophilic surface: 78.448

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