MMsINC Database Search


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MMsINC code: MMs00526455

Type: Neutral
Formula: C₁₉H₂₀O₂

SMILES:

O=C1C2C(CC(C)=C(C2)C)C(=O)C=C1c1ccc(cc1)C

InChI:

InChI=1/C19H20O2/c1-11-4-6-14(7-5-11)15-10-18(20)16-8-12(2)13(3)9-17(16)19(15)21/h4-7,10,16-17H,8-9H2,1-3H3/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3234 kcal/mol

Physical Properties
Molecular Weight: 280.367 g/mol	logS: -3.75157	SlogP: 3.89282	Reactive groups: 1

Topological Properties
Globularity: 0.0475172	Sterimol/B1: 3.10782	Sterimol/B2: 3.64507	Sterimol/B3: 3.89893
Sterimol/B4: 5.48992	Sterimol/L: 16.1827

Surface and Volume Properties
Accessible surface: 530.292	Positive charged surface: 328.413	Negative charged surface: 201.879	Volume: 286.375
Hydrophobic surface: 461.215	Hydrophilic surface: 69.077

Pharmacophoric Properties
Hydrogen bond donors: 0	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.