MMsINC Database Search


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MMsINC code: MMs00760839

Type: Neutral
Formula: C₁₇H₁₈O₃

SMILES:

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

InChI:

InChI=1/C17H18O3/c1-3-16(17(18)19-2)20-15-11-9-14(10-12-15)13-7-5-4-6-8-13/h4-12,16H,3H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7769 kcal/mol

Physical Properties
Molecular Weight: 270.328 g/mol	logS: -4.79879	SlogP: 3.684	Reactive groups: 0

Topological Properties
Globularity: 0.077539	Sterimol/B1: 2.21333	Sterimol/B2: 2.23775	Sterimol/B3: 5.23753
Sterimol/B4: 5.9202	Sterimol/L: 17.0835

Surface and Volume Properties
Accessible surface: 523.336	Positive charged surface: 315.115	Negative charged surface: 198.684	Volume: 273
Hydrophobic surface: 460.807	Hydrophilic surface: 62.529

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.