MMsINC Database Search


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MMsINC code: MMs03520943

Type: Neutral
Formula: C₁₉H₂₀O₂

SMILES:

O1CC12CCC1c3c(CCC12C)c1c(cc(O)cc1)cc3

InChI:

InChI=1/C19H20O2/c1-18-8-6-15-14-5-3-13(20)10-12(14)2-4-16(15)17(18)7-9-19(18)11-21-19/h2-5,10,17,20H,6-9,11H2,1H3/t17-,18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.755 kcal/mol

Physical Properties
Molecular Weight: 280.367 g/mol	logS: -4.63145	SlogP: 4.14427	Reactive groups: 1

Topological Properties
Globularity: 0.071582	Sterimol/B1: 2.01093	Sterimol/B2: 3.64605	Sterimol/B3: 4.76921
Sterimol/B4: 5.02845	Sterimol/L: 14.8

Surface and Volume Properties
Accessible surface: 483.174	Positive charged surface: 289.884	Negative charged surface: 183.814	Volume: 278.125
Hydrophobic surface: 397.975	Hydrophilic surface: 85.199

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.