MMsINC Database Search


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MMsINC code: MMs02422367

Type: Neutral
Formula: C₁₉H₂₀O₃

SMILES:

O(C)c1cc2c(cc1)C(O)CC1CC(O)c3c(C12)cccc3

InChI:

InChI=1/C19H20O3/c1-22-12-6-7-14-16(10-12)19-11(9-18(14)21)8-17(20)13-4-2-3-5-15(13)19/h2-7,10-11,17-21H,8-9H2,1H3/t11-,17+,18+,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.097 kcal/mol

Physical Properties
Molecular Weight: 296.366 g/mol	logS: -3.74579	SlogP: 3.5085	Reactive groups: 0

Topological Properties
Globularity: 0.123717	Sterimol/B1: 3.42384	Sterimol/B2: 4.01219	Sterimol/B3: 4.24792
Sterimol/B4: 6.12943	Sterimol/L: 13.9485

Surface and Volume Properties
Accessible surface: 495.975	Positive charged surface: 331.825	Negative charged surface: 164.15	Volume: 286.875
Hydrophobic surface: 403.368	Hydrophilic surface: 92.607

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.