MMsINC Database Search


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MMsINC code: MMs02996853

Type: Neutral
Formula: C₁₈H₂₀O

SMILES:

OC(C)c1c2CCc3ccc(CCc(c1)cc2)cc3

InChI:

InChI=1/C18H20O/c1-13(19)18-12-16-7-6-14-2-4-15(5-3-14)8-10-17(18)11-9-16/h2-5,9,11-13,19H,6-8,10H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=259.466 kcal/mol

Physical Properties
Molecular Weight: 252.357 g/mol	logS: -4.82021	SlogP: 3.71908	Reactive groups: 0

Topological Properties
Globularity: 0.324441	Sterimol/B1: 2.16152	Sterimol/B2: 3.23155	Sterimol/B3: 4.10714
Sterimol/B4: 7.19241	Sterimol/L: 10.2118

Surface and Volume Properties
Accessible surface: 415.344	Positive charged surface: 268.497	Negative charged surface: 146.847	Volume: 254.875
Hydrophobic surface: 354.266	Hydrophilic surface: 61.078

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.