MMsINC Database Search


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MMsINC code: MMs02672397

Type: Neutral
Formula: C₁₈H₂₀O₂

SMILES:

OCc1cccc(\C=C\c2cccc(CO)c2C)c1C

InChI:

InChI=1/C18H20O2/c1-13-15(5-3-7-17(13)11-19)9-10-16-6-4-8-18(12-20)14(16)2/h3-10,19-20H,11-12H2,1-2H3/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3698 kcal/mol

Physical Properties
Molecular Weight: 268.356 g/mol	logS: -4.74894	SlogP: 3.99124	Reactive groups: 0

Topological Properties
Globularity: 0.00945848	Sterimol/B1: 2.51094	Sterimol/B2: 2.51255	Sterimol/B3: 2.99786
Sterimol/B4: 6.84364	Sterimol/L: 17.6667

Surface and Volume Properties
Accessible surface: 523.832	Positive charged surface: 319.87	Negative charged surface: 203.962	Volume: 282.125
Hydrophobic surface: 416.622	Hydrophilic surface: 107.21

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.