MMsINC Database Search


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MMsINC code: MMs02663203

Type: Neutral
Formula: C₁₇H₁₈O₂

SMILES:

O(C(=O)C1CCCCC1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C17H18O2/c18-17(14-8-2-1-3-9-14)19-16-12-6-10-13-7-4-5-11-15(13)16/h4-7,10-12,14H,1-3,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2791 kcal/mol

Physical Properties
Molecular Weight: 254.329 g/mol	logS: -5.46344	SlogP: 4.3255	Reactive groups: 0

Topological Properties
Globularity: 0.0700048	Sterimol/B1: 2.53297	Sterimol/B2: 2.92555	Sterimol/B3: 3.67728
Sterimol/B4: 7.18674	Sterimol/L: 14.0066

Surface and Volume Properties
Accessible surface: 482.559	Positive charged surface: 303.475	Negative charged surface: 170.817	Volume: 257.375
Hydrophobic surface: 456.481	Hydrophilic surface: 26.078

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.