MMsINC Database Search


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MMsINC code: MMs02971638

Type: Neutral
Formula: C₂₁H₂₀N₂O₅

SMILES:

O(CCOc1cc(ccc1)C=C1C(=O)NC(=O)NC1=O)c1cc(cc(c1)C)C

InChI:

InChI=1/C21H20N2O5/c1-13-8-14(2)10-17(9-13)28-7-6-27-16-5-3-4-15(11-16)12-18-19(24)22-21(26)23-20(18)25/h3-5,8-12H,6-7H2,1-2H3,(H2,22,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4329 kcal/mol

Physical Properties
Molecular Weight: 380.4 g/mol	logS: -5.65404	SlogP: 2.51064	Reactive groups: 0

Topological Properties
Globularity: 0.0481941	Sterimol/B1: 2.13353	Sterimol/B2: 2.72317	Sterimol/B3: 5.9379
Sterimol/B4: 6.48788	Sterimol/L: 20.216

Surface and Volume Properties
Accessible surface: 666.013	Positive charged surface: 411.778	Negative charged surface: 254.235	Volume: 352.5
Hydrophobic surface: 472.671	Hydrophilic surface: 193.342

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.