MMsINC Database Search


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MMsINC code: MMs00839550

Type: Neutral
Formula: C₁₇H₁₈O₂

SMILES:

Oc1ccc2c(cccc2)c1CC1CCCCC1=O

InChI:

InChI=1/C17H18O2/c18-16-8-4-2-6-13(16)11-15-14-7-3-1-5-12(14)9-10-17(15)19/h1,3,5,7,9-10,13,19H,2,4,6,8,11H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6453 kcal/mol

Physical Properties
Molecular Weight: 254.329 g/mol	logS: -3.97319	SlogP: 3.84717	Reactive groups: 0

Topological Properties
Globularity: 0.136275	Sterimol/B1: 2.52742	Sterimol/B2: 3.52751	Sterimol/B3: 3.83529
Sterimol/B4: 7.4609	Sterimol/L: 12.688

Surface and Volume Properties
Accessible surface: 472.142	Positive charged surface: 288.665	Negative charged surface: 176.233	Volume: 258.875
Hydrophobic surface: 394.436	Hydrophilic surface: 77.706

Pharmacophoric Properties
Hydrogen bond donors: 1	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.