MMsINC Database Search


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MMsINC code: MMs01243431

Type: Neutral
Formula: C₁₂H₁₆O₂

SMILES:

O(CCC(C)C)c1ccc(cc1)C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8372 kcal/mol

Physical Properties
Molecular Weight: 192.258 g/mol	logS: -3.00079	SlogP: 2.924	Reactive groups: 1

Topological Properties
Globularity: 0.0349686	Sterimol/B1: 2.39044	Sterimol/B2: 3.60998	Sterimol/B3: 3.6447
Sterimol/B4: 4.08359	Sterimol/L: 14.7023

Surface and Volume Properties
Accessible surface: 434.556	Positive charged surface: 285.884	Negative charged surface: 148.672	Volume: 204.375
Hydrophobic surface: 324.521	Hydrophilic surface: 110.035

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.