MMsINC Database Search


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MMsINC code: MMs02181433

Type: Neutral
Formula: C₁₈H₁₈O₃

SMILES:

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

InChI:

InChI=1/C18H18O3/c1-14(19)21-18(16-10-6-3-7-11-16)13-12-17(20)15-8-4-2-5-9-15/h2-11,18H,12-13H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8546 kcal/mol

Physical Properties
Molecular Weight: 282.339 g/mol	logS: -3.95691	SlogP: 4.0494	Reactive groups: 0

Topological Properties
Globularity: 0.0685762	Sterimol/B1: 2.29224	Sterimol/B2: 3.1143	Sterimol/B3: 4.1689
Sterimol/B4: 7.7892	Sterimol/L: 16.3935

Surface and Volume Properties
Accessible surface: 557.366	Positive charged surface: 317.543	Negative charged surface: 239.822	Volume: 288.125
Hydrophobic surface: 492.396	Hydrophilic surface: 64.97

Pharmacophoric Properties
Hydrogen bond donors: 0	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.