MMsINC Database Search


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MMsINC code: MMs02319299

Type: Neutral
Formula: C₁₈H₂₀O

SMILES:

O(C(CC)c1ccccc1)C\C=C\c1ccccc1

InChI:

InChI=1/C18H20O/c1-2-18(17-13-7-4-8-14-17)19-15-9-12-16-10-5-3-6-11-16/h3-14,18H,2,15H2,1H3/b12-9+/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6367 kcal/mol

Physical Properties
Molecular Weight: 252.357 g/mol	logS: -4.30378	SlogP: 4.9632	Reactive groups: 0

Topological Properties
Globularity: 0.0511373	Sterimol/B1: 2.22787	Sterimol/B2: 2.57789	Sterimol/B3: 4.16514
Sterimol/B4: 7.74903	Sterimol/L: 16.181

Surface and Volume Properties
Accessible surface: 546.239	Positive charged surface: 323.303	Negative charged surface: 222.936	Volume: 282.125
Hydrophobic surface: 508.532	Hydrophilic surface: 37.707

Pharmacophoric Properties
Hydrogen bond donors: 0	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.