MMsINC Database Search


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MMsINC code: MMs00672989

Type: Neutral
Formula: C₁₉H₂₀O₃

SMILES:

OC1(c2c(-c3c1cccc3)cccc2)C(OCCC(C)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7468 kcal/mol

Physical Properties
Molecular Weight: 296.366 g/mol	logS: -5.67227	SlogP: 3.8037	Reactive groups: 0

Topological Properties
Globularity: 0.0507305	Sterimol/B1: 2.4414	Sterimol/B2: 4.3623	Sterimol/B3: 4.53541
Sterimol/B4: 7.50053	Sterimol/L: 15.2921

Surface and Volume Properties
Accessible surface: 557.469	Positive charged surface: 333.155	Negative charged surface: 215.294	Volume: 298.875
Hydrophobic surface: 456.062	Hydrophilic surface: 101.407

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.