MMsINC Database Search


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MMsINC code: MMs00726204

Type: Neutral
Formula: C₁₈H₁₈O₂

SMILES:

O(C(=O)c1ccccc1)c1ccc2c(CCCC2)c1C

InChI:

InChI=1/C18H18O2/c1-13-16-10-6-5-7-14(16)11-12-17(13)20-18(19)15-8-3-2-4-9-15/h2-4,8-9,11-12H,5-7,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0889 kcal/mol

Physical Properties
Molecular Weight: 266.34 g/mol	logS: -5.53565	SlogP: 4.09296	Reactive groups: 0

Topological Properties
Globularity: 0.0658621	Sterimol/B1: 2.11252	Sterimol/B2: 2.99623	Sterimol/B3: 4.4154
Sterimol/B4: 6.41691	Sterimol/L: 16.3975

Surface and Volume Properties
Accessible surface: 506.971	Positive charged surface: 316.455	Negative charged surface: 190.516	Volume: 271.25
Hydrophobic surface: 483.586	Hydrophilic surface: 23.385

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.