MMsINC Database Search


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MMsINC code: MMs02219672

Type: Neutral
Formula: C₁₉H₂₀O₃

SMILES:

O(C)c1cc2CCc3c(-c2cc1)ccc(C)c3CCC(O)=O

InChI:

InChI=1/C19H20O3/c1-12-3-6-18-16-8-5-14(22-2)11-13(16)4-7-17(18)15(12)9-10-19(20)21/h3,5-6,8,11H,4,7,9-10H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1163 kcal/mol

Physical Properties
Molecular Weight: 296.366 g/mol	logS: -5.09415	SlogP: 3.78633	Reactive groups: 0

Topological Properties
Globularity: 0.0330024	Sterimol/B1: 2.81219	Sterimol/B2: 3.04636	Sterimol/B3: 3.15034
Sterimol/B4: 6.87246	Sterimol/L: 16.5841

Surface and Volume Properties
Accessible surface: 533.342	Positive charged surface: 333.07	Negative charged surface: 191.311	Volume: 294.75
Hydrophobic surface: 424.404	Hydrophilic surface: 108.938

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02219673
NCID-ZINC01556129