MMsINC Database Search


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MMsINC code: MMs00048784

Type: Neutral
Formula: C₁₇H₁₈O₃

SMILES:

O(Cc1ccccc1)c1ccc(cc1)CC(OCC)=O

InChI:

InChI=1/C17H18O3/c1-2-19-17(18)12-14-8-10-16(11-9-14)20-13-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8528 kcal/mol

Physical Properties
Molecular Weight: 270.328 g/mol	logS: -3.97357	SlogP: 3.63757	Reactive groups: 1

Topological Properties
Globularity: 0.0383146	Sterimol/B1: 3.32801	Sterimol/B2: 3.42535	Sterimol/B3: 4.01729
Sterimol/B4: 4.5135	Sterimol/L: 19.1466

Surface and Volume Properties
Accessible surface: 557.392	Positive charged surface: 356.771	Negative charged surface: 200.621	Volume: 274.875
Hydrophobic surface: 489.996	Hydrophilic surface: 67.396

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.