MMsINC Database Search


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MMsINC code: MMs02676087

Type: Neutral
Formula: C₁₈H₁₈O₂

SMILES:

O=C(CCC(=O)CC)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C18H18O2/c1-2-17(19)12-13-18(20)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1414 kcal/mol

Physical Properties
Molecular Weight: 266.34 g/mol	logS: -4.42049	SlogP: 4.2956	Reactive groups: 1

Topological Properties
Globularity: 0.007333	Sterimol/B1: 2.37501	Sterimol/B2: 2.37683	Sterimol/B3: 3.13619
Sterimol/B4: 5.61425	Sterimol/L: 19.1047

Surface and Volume Properties
Accessible surface: 534.298	Positive charged surface: 305.011	Negative charged surface: 217.657	Volume: 278.625
Hydrophobic surface: 453.33	Hydrophilic surface: 80.968

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.