MMsINC Database Search


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MMsINC code: MMs03287059

Type: Neutral
Formula: C₁₉H₂₀O₂

SMILES:

OC1C=C(c2c(cc3c4CCCCc4ccc3c2)C1O)C

InChI:

InChI=1/C19H20O2/c1-11-8-18(20)19(21)17-10-16-13(9-15(11)17)7-6-12-4-2-3-5-14(12)16/h6-10,18-21H,2-5H2,1H3/t18-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7225 kcal/mol

Physical Properties
Molecular Weight: 280.367 g/mol	logS: -5.6661	SlogP: 3.62524	Reactive groups: 0

Topological Properties
Globularity: 0.0567093	Sterimol/B1: 2.90892	Sterimol/B2: 2.91765	Sterimol/B3: 4.30635
Sterimol/B4: 6.38801	Sterimol/L: 14.2501

Surface and Volume Properties
Accessible surface: 511.825	Positive charged surface: 341.8	Negative charged surface: 158.886	Volume: 282.125
Hydrophobic surface: 410.214	Hydrophilic surface: 101.611

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.