MMsINC Database Search


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MMsINC code: MMs02335706

Type: Neutral
Formula: C₁₈H₁₈O

SMILES:

O=C1CCC(CC1)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H18O/c19-17-11-13-18(14-12-17,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10H,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.522 kcal/mol

Physical Properties
Molecular Weight: 250.341 g/mol	logS: -3.89795	SlogP: 4.1158	Reactive groups: 0

Topological Properties
Globularity: 0.241507	Sterimol/B1: 3.52972	Sterimol/B2: 3.82652	Sterimol/B3: 4.94614
Sterimol/B4: 5.48504	Sterimol/L: 12.0917

Surface and Volume Properties
Accessible surface: 453.58	Positive charged surface: 259.434	Negative charged surface: 194.146	Volume: 257.25
Hydrophobic surface: 410.046	Hydrophilic surface: 43.534

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.