MMsINC Database Search


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MMsINC code: MMs01321053

Type: Neutral
Formula: C₁₈H₁₈O₃

SMILES:

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

InChI:

InChI=1/C18H18O3/c1-2-9-16(19)21-18(15-12-7-4-8-13-15)17(20)14-10-5-3-6-11-14/h3-8,10-13,18H,2,9H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3153 kcal/mol

Physical Properties
Molecular Weight: 282.339 g/mol	logS: -4.59021	SlogP: 4.0494	Reactive groups: 1

Topological Properties
Globularity: 0.124328	Sterimol/B1: 2.92167	Sterimol/B2: 3.73824	Sterimol/B3: 4.1442
Sterimol/B4: 7.63639	Sterimol/L: 15.6633

Surface and Volume Properties
Accessible surface: 550.571	Positive charged surface: 320.986	Negative charged surface: 229.586	Volume: 286.5
Hydrophobic surface: 471.46	Hydrophilic surface: 79.111

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.