MMsINC Database Search


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MMsINC code: MMs02791900

Type: Neutral
Formula: C₁₇H₁₈O₂

SMILES:

O(C(=O)c1ccccc1-c1cc(ccc1)CCC)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8999 kcal/mol

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

Topological Properties
Globularity: 0.0799162	Sterimol/B1: 2.4842	Sterimol/B2: 4.50038	Sterimol/B3: 5.11572
Sterimol/B4: 5.43252	Sterimol/L: 14.541

Surface and Volume Properties
Accessible surface: 511.074	Positive charged surface: 350.877	Negative charged surface: 157.707	Volume: 268.25
Hydrophobic surface: 468.67	Hydrophilic surface: 42.404

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.