MMsINC Database Search


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MMsINC code: MMs02791522

Type: Neutral
Formula: C₁₇H₁₈O₂

SMILES:

O(C(=O)c1ccccc1-c1ccccc1CCC)C

InChI:

InChI=1/C17H18O2/c1-3-8-13-9-4-5-10-14(13)15-11-6-7-12-16(15)17(18)19-2/h4-7,9-12H,3,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6085 kcal/mol

Physical Properties
Molecular Weight: 254.329 g/mol	logS: -5.69735	SlogP: 4.09267	Reactive groups: 0

Topological Properties
Globularity: 0.708405	Sterimol/B1: 2.21483	Sterimol/B2: 3.64868	Sterimol/B3: 7.13647
Sterimol/B4: 7.90644	Sterimol/L: 11.626

Surface and Volume Properties
Accessible surface: 487.623	Positive charged surface: 335.824	Negative charged surface: 151.243	Volume: 266.125
Hydrophobic surface: 448.932	Hydrophilic surface: 38.691

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.