MMsINC Database Search


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MMsINC code: MMs02370611

Type: Neutral
Formula: C₁₇H₁₈O₂

SMILES:

O(C(=O)c1cc(ccc1)C)CCCc1ccccc1

InChI:

InChI=1/C17H18O2/c1-14-7-5-11-16(13-14)17(18)19-12-6-10-15-8-3-2-4-9-15/h2-5,7-9,11,13H,6,10,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5412 kcal/mol

Physical Properties
Molecular Weight: 254.329 g/mol	logS: -4.27167	SlogP: 3.78459	Reactive groups: 0

Topological Properties
Globularity: 0.0380035	Sterimol/B1: 3.32561	Sterimol/B2: 3.61576	Sterimol/B3: 3.62046
Sterimol/B4: 5.19209	Sterimol/L: 17.9998

Surface and Volume Properties
Accessible surface: 541.82	Positive charged surface: 328.344	Negative charged surface: 213.477	Volume: 271.875
Hydrophobic surface: 504.89	Hydrophilic surface: 36.93

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.