MMsINC Database Search


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MMsINC code: MMs01960615

Type: Neutral
Formula: C₂₁H₁₉NO₅

SMILES:

O1c2c(C(C)=C(CC(=O)Nc3cc(ccc3)C(=O)C)C1=O)c(O)cc(c2)C

InChI:

InChI=1/C21H19NO5/c1-11-7-17(24)20-12(2)16(21(26)27-18(20)8-11)10-19(25)22-15-6-4-5-14(9-15)13(3)23/h4-9,24H,10H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.689 kcal/mol

Physical Properties
Molecular Weight: 365.385 g/mol	logS: -5.41358	SlogP: 3.62452	Reactive groups: 0

Topological Properties
Globularity: 0.0905861	Sterimol/B1: 3.29876	Sterimol/B2: 3.96256	Sterimol/B3: 5.27879
Sterimol/B4: 6.57238	Sterimol/L: 17.2921

Surface and Volume Properties
Accessible surface: 622.846	Positive charged surface: 365.075	Negative charged surface: 257.771	Volume: 337.75
Hydrophobic surface: 459.195	Hydrophilic surface: 163.651

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.