MMsINC Database Search


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MMsINC code: MMs02711966

Type: Neutral
Formula: C₂₀H₁₉NO₄

SMILES:

O1c2c(C=C(C(=O)N(CC)c3cc(ccc3)C)C1=O)cc(OC)cc2

InChI:

InChI=1/C20H19NO4/c1-4-21(15-7-5-6-13(2)10-15)19(22)17-12-14-11-16(24-3)8-9-18(14)25-20(17)23/h5-12H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=213.695 kcal/mol

Physical Properties
Molecular Weight: 337.375 g/mol	logS: -5.52254	SlogP: 3.35912	Reactive groups: 0

Topological Properties
Globularity: 0.0335136	Sterimol/B1: 2.26298	Sterimol/B2: 2.56677	Sterimol/B3: 4.12729
Sterimol/B4: 7.8956	Sterimol/L: 17.5772

Surface and Volume Properties
Accessible surface: 576.837	Positive charged surface: 361.852	Negative charged surface: 214.985	Volume: 320.625
Hydrophobic surface: 496.34	Hydrophilic surface: 80.497

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.