MMsINC Database Search


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MMsINC code: MMs02195304

Type: Neutral
Formula: C₁₈H₂₀O

SMILES:

Oc1ccc(cc1)C1(CCCC1)c1ccc(cc1)C

InChI:

InChI=1/C18H20O/c1-14-4-6-15(7-5-14)18(12-2-3-13-18)16-8-10-17(19)11-9-16/h4-11,19H,2-3,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4601 kcal/mol

Physical Properties
Molecular Weight: 252.357 g/mol	logS: -5.57207	SlogP: 4.56072	Reactive groups: 0

Topological Properties
Globularity: 0.148077	Sterimol/B1: 3.4036	Sterimol/B2: 3.51075	Sterimol/B3: 4.56558
Sterimol/B4: 6.12714	Sterimol/L: 13.2692

Surface and Volume Properties
Accessible surface: 488.075	Positive charged surface: 312.272	Negative charged surface: 175.803	Volume: 270.25
Hydrophobic surface: 436.052	Hydrophilic surface: 52.023

Pharmacophoric Properties
Hydrogen bond donors: 1	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.